GENERAL INFO
Title:
000053566
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35254
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 H 28 N 2 O 3 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:
-1472.59824284
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.3257
-3.3342
0.6356
3.6440
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-146.5862
-152.5978
-156.0889
19.9572
-2.0683
3.4477
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1472.59823991
Eh
Zero-point correction
0.443247
Eh
Thermal correction to Energy
0.469080
Eh
Thermal correction to Enthalpy
0.470024
Eh
Thermal correction to Gibbs Free Energy
0.385258
Eh
Sum of electronic and zero-point Energies
-1472.154993
Eh
Sum of electronic and thermal Energies
-1472.129160
Eh
Sum of electronic and thermal Enthalpies
-1472.128216
Eh
Sum of electronic and thermal Free Energies
-1472.212982
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.8169
25.3314
30.8073
41.7262
47.2451
67.3965
72.3473
79.9659
94.4844
106.3284
111.6737
127.6104
163.3180
174.4922
181.5600
195.8306
212.5084
220.3772
241.3172
250.4680
260.3053
267.5504
286.3677
292.3175
311.6985
322.4844
343.5943
351.5251
368.9951
372.7833
380.1087
424.1486
429.5748
450.9423
464.7463
499.2174
529.7754
536.5839
560.7040
596.5285
609.4390
636.9444
707.7052
723.1448
734.5520
742.3167
773.3352
791.1041
800.6619
808.9795
822.8986
837.0148
850.5543
856.1180
858.0960
872.2987
907.4867
925.5723
933.2009
946.5403
958.8988
960.8080
966.4605
981.9318
1004.9611
1022.3254
1033.6823
1049.8967
1067.1144
1083.5114
1096.2633
1105.0801
1112.4852
1115.2737
1124.8765
1138.9945
1139.2075
1140.2430
1156.0230
1159.9348
1174.5122
1187.0930
1196.5732
1222.7505
1247.9636
1249.5211
1259.0425
1266.7443
1269.0342
1283.9188
1297.3150
1301.2533
1318.8688
1330.8714
1333.6364
1337.1736
1341.5955
1344.5256
1352.5120
1354.0035
1361.8958
1368.9177
1381.1143
1389.1480
1394.8765
1399.8824
1438.5253
1442.3923
1446.6968
1453.7698
1459.8190
1461.5934
1465.0893
1465.9432
1466.9260
1468.3516
1475.5694
1476.1410
1477.4567
1477.7907
1487.8837
1543.1050
1592.8238
1615.8933
1622.2202
2774.3251
2808.5007
2823.8022
2952.9807
2960.4250
2964.8330
2967.4681
2970.0911
2978.6569
2987.9629
2990.9327
2992.2601
2994.2135
3015.8031
3016.4835
3017.4431
3034.7249
3039.9374
3041.4878
3046.7307
3050.8712
3059.6018
3062.9251
3068.4204
3071.5633
3089.1306
3101.5906
3311.5671
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.4579
3.3016
0.5040
3.6442
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-145.0317
-153.9543
-155.9291
19.7886
1.0129
-3.9801
Report data
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