GENERAL INFO
Title:
000108527
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85925
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 22 N 4 O 11 S 3
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:
-3012.93747466
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.8811
4.1113
0.9663
4.3142
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-336.0876
-244.6806
-232.0682
20.1962
64.4815
12.5890
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3012.93734737
Eh
Zero-point correction
0.410215
Eh
Thermal correction to Energy
0.451161
Eh
Thermal correction to Enthalpy
0.452105
Eh
Thermal correction to Gibbs Free Energy
0.328239
Eh
Sum of electronic and zero-point Energies
-3012.527132
Eh
Sum of electronic and thermal Energies
-3012.486187
Eh
Sum of electronic and thermal Enthalpies
-3012.485242
Eh
Sum of electronic and thermal Free Energies
-3012.609108
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-7.5026
4.0595
6.0921
12.9079
14.5110
16.5740
26.5613
37.2685
42.0612
45.3777
59.9241
64.4287
71.9539
81.0939
88.9110
94.4455
108.3370
111.2558
119.8683
127.0585
138.9473
142.1960
153.8277
155.2704
164.0939
166.9398
174.6856
178.2359
196.7128
200.9586
212.0554
222.0473
236.8696
242.4212
246.6644
252.2537
258.6954
270.7759
279.5131
281.9277
289.5122
295.2153
304.2749
313.9653
325.2850
326.8756
339.6940
343.7745
349.5877
366.1640
381.3281
392.3608
393.9730
406.1492
413.7193
417.6102
427.5433
458.6830
472.2553
474.8627
496.6501
516.3896
521.9948
536.8682
540.4697
558.5050
577.6728
590.8418
597.1336
616.9666
623.0954
641.8480
660.8461
684.0980
709.9603
716.8483
736.3686
758.7646
779.8834
784.0764
795.5563
804.5922
833.0312
851.7938
863.4834
866.4715
896.0522
900.8395
903.1268
919.4552
929.5127
938.4137
954.1751
962.6867
965.3620
973.7759
983.5774
986.3221
989.5433
1000.3542
1005.5446
1005.8604
1018.1091
1041.0626
1043.8639
1045.7739
1051.7821
1059.6261
1060.8246
1066.8295
1110.4130
1124.1356
1125.7057
1128.7068
1142.0871
1157.9113
1186.1326
1192.6462
1194.9807
1199.1052
1241.3567
1243.7139
1247.9982
1256.7248
1291.9253
1300.2124
1355.1062
1358.3227
1359.4287
1376.3196
1388.7032
1395.5381
1398.3102
1402.2967
1407.7883
1415.5054
1433.5381
1443.1983
1451.4957
1453.6297
1466.6555
1468.0506
1471.2599
1477.7479
1479.8557
1482.3067
1553.2250
1580.7581
1595.0012
1595.6159
1607.3801
1648.4308
2973.8676
2978.1822
2979.0415
2981.8074
2984.8586
3049.3418
3060.3076
3060.9490
3061.1461
3074.2827
3104.5256
3116.9591
3141.0715
3144.0295
3149.6521
3151.5516
3163.6975
3164.1212
3193.2868
3199.3864
3475.1463
3479.9997
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.9372
3.3670
-2.5293
4.3142
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-342.5333
-219.2807
-251.5769
59.2371
22.6208
6.8219
Report data
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