GENERAL INFO
Title:
000109761
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85178
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 24 H 21 N 5 O 8 S 2
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2596.01612032
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
12.9055
8.2810
0.3426
15.3377
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-171.5999
-216.4363
-251.3660
9.0396
-10.6258
3.5686
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2596.01613332
Eh
Zero-point correction
0.419522
Eh
Thermal correction to Energy
0.458253
Eh
Thermal correction to Enthalpy
0.459197
Eh
Thermal correction to Gibbs Free Energy
0.343442
Eh
Sum of electronic and zero-point Energies
-2595.596611
Eh
Sum of electronic and thermal Energies
-2595.557881
Eh
Sum of electronic and thermal Enthalpies
-2595.556937
Eh
Sum of electronic and thermal Free Energies
-2595.672692
Eh
IR spectrum
Selected frequency:
.... select ....
Base
7.8022
11.0422
19.4386
21.2736
25.9821
28.2616
31.5580
46.5007
59.7832
68.7620
71.4890
85.7708
93.9318
103.7329
113.2536
118.5456
131.6761
141.1393
147.5622
160.0147
164.0998
173.5945
179.6253
183.2148
187.5113
203.4852
211.2338
215.1569
223.0155
233.8309
246.9420
250.9615
255.0416
259.6328
267.5364
273.2365
282.5853
283.6675
301.9983
314.5575
326.9302
329.6712
349.5967
360.4671
377.4970
400.7483
412.0961
417.3551
422.2709
431.6211
449.6403
450.8079
456.0207
473.8734
483.6012
489.8416
498.5630
511.1274
521.6969
533.6125
553.5663
567.9401
577.6733
584.1804
585.8374
609.7198
632.3901
634.9187
649.1114
666.4458
673.3079
680.1234
688.9619
714.7634
724.4067
751.6441
772.8406
789.0001
807.6944
814.6088
822.8779
834.1827
840.2975
849.8235
859.0037
886.3913
896.3549
905.8743
911.6326
929.6092
937.1364
955.7762
956.3024
958.8289
964.1230
972.9591
988.1577
996.0291
998.8658
1013.4066
1013.7489
1037.2294
1042.0831
1049.7875
1052.1383
1056.4639
1058.5021
1082.8472
1109.6958
1110.1122
1131.3472
1143.3648
1155.1797
1157.1629
1162.2031
1168.6337
1176.6825
1189.0164
1191.4689
1216.3480
1240.5623
1254.7125
1257.4286
1276.7182
1288.4990
1325.0707
1327.2442
1348.5161
1365.9113
1376.3325
1414.2299
1418.8291
1426.7202
1430.5928
1431.7163
1434.5087
1443.0666
1451.0195
1464.4070
1465.7973
1468.8683
1471.1781
1474.8408
1508.9139
1532.9238
1538.6049
1550.4995
1560.2770
1575.8992
1604.1507
1607.3001
1609.9525
1638.6492
2965.2315
2982.0432
3057.2316
3077.0789
3134.5795
3140.4433
3151.1333
3154.8247
3159.5552
3165.8145
3166.2464
3170.4089
3174.0283
3177.2923
3179.0427
3181.9674
3187.6586
3477.9461
3481.7908
3536.7442
3687.5757
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-13.0698
-8.0189
0.3241
15.3371
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-168.7765
-214.2083
-250.7917
11.6968
12.8390
-3.9259
Report data
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