GENERAL INFO
Title:
000064709
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39911
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 H 18 Cl 1 N 3 O 7 S 1
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:
-2281.67390019
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
8.0170
0.0480
1.4380
8.1451
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-147.2531
-201.4049
-200.7414
-2.4501
-18.9582
-14.5545
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2281.67394944
Eh
Zero-point correction
0.347662
Eh
Thermal correction to Energy
0.378281
Eh
Thermal correction to Enthalpy
0.379225
Eh
Thermal correction to Gibbs Free Energy
0.283908
Eh
Sum of electronic and zero-point Energies
-2281.326288
Eh
Sum of electronic and thermal Energies
-2281.295668
Eh
Sum of electronic and thermal Enthalpies
-2281.294724
Eh
Sum of electronic and thermal Free Energies
-2281.390041
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.7659
23.1646
25.7449
38.2241
44.2069
50.4982
56.5928
69.9109
85.5715
89.6135
99.4108
122.1120
127.9156
138.8554
147.9064
154.1196
162.4200
183.0332
187.7619
196.7847
198.7073
211.5259
220.2557
223.1994
237.6828
247.3926
258.3180
264.1810
279.1479
290.2004
312.1570
315.7071
348.8559
361.9994
370.3316
378.3424
406.9484
416.4950
430.8692
445.3301
452.4820
460.0444
473.5445
515.7061
536.1034
555.1100
568.7469
598.6034
609.4207
614.6449
635.4856
664.5058
676.3094
681.2490
706.3749
725.2660
738.9720
747.9744
759.1711
771.4618
774.3917
794.2501
812.6272
820.2619
832.9838
853.6664
871.2241
896.8637
907.6800
922.8917
937.7528
947.5246
951.7579
952.1072
960.8789
968.0603
988.3778
1001.8046
1021.0491
1024.1246
1040.0684
1043.2694
1056.3169
1084.1739
1088.6570
1105.6456
1123.7927
1129.6577
1164.0495
1173.6051
1188.8533
1196.5717
1204.8005
1211.0143
1227.3484
1256.0083
1256.6383
1264.6286
1282.2794
1306.4267
1323.6476
1356.6283
1362.5422
1390.7774
1395.9392
1409.4338
1410.8878
1414.6356
1434.4060
1448.1649
1455.6949
1461.1061
1465.5209
1473.4336
1475.0940
1494.3430
1503.7312
1557.3881
1572.7143
1612.4171
1616.2669
1665.2538
1744.4364
2983.4799
2984.2691
2988.6646
3008.3059
3055.7908
3067.8466
3078.6958
3082.4787
3101.0934
3106.2656
3111.0191
3139.9334
3140.9463
3153.7706
3167.9662
3178.2779
3331.8038
3509.3279
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.7400
-1.4228
-2.1026
8.1458
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-144.2908
-188.4678
-217.4384
-11.0347
-4.2279
-1.3252
Report data
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