GENERAL INFO
Title:
000055316
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37186
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 20 N 2 O 1 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:
-1165.27883927
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.4855
-2.5265
1.8320
3.1584
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-109.6144
-112.6963
-125.7247
4.5237
-0.0985
5.3225
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1165.27882741
Eh
Zero-point correction
0.321600
Eh
Thermal correction to Energy
0.341178
Eh
Thermal correction to Enthalpy
0.342122
Eh
Thermal correction to Gibbs Free Energy
0.270673
Eh
Sum of electronic and zero-point Energies
-1164.957227
Eh
Sum of electronic and thermal Energies
-1164.937650
Eh
Sum of electronic and thermal Enthalpies
-1164.936706
Eh
Sum of electronic and thermal Free Energies
-1165.008154
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.5420
27.6804
30.4850
34.8941
61.2681
72.7719
105.4168
113.3318
131.6326
153.7472
200.6840
215.3490
218.0999
250.6378
265.0210
281.7484
294.0432
318.8644
359.1284
380.0607
386.7652
413.9733
429.2630
457.6795
479.5964
489.9183
517.4298
532.4710
553.5876
609.4415
681.9854
696.3417
708.7740
745.3873
748.2452
755.0884
773.3370
777.8529
795.9040
799.3020
806.4481
826.8384
872.8312
916.6231
944.2526
955.2940
988.0069
992.6083
1019.4718
1025.6974
1035.9295
1068.8915
1073.4272
1082.0052
1085.8237
1090.3326
1123.5060
1130.5639
1160.6645
1173.9373
1180.4072
1211.6834
1230.1221
1254.1042
1264.5298
1284.9453
1289.2943
1309.3649
1324.6299
1350.6003
1357.5919
1362.9508
1380.2336
1386.3825
1387.5985
1395.2446
1424.8203
1440.6663
1455.8395
1464.7679
1465.5802
1472.1927
1477.5452
1479.5177
1486.0385
1491.9209
1501.2627
1505.9842
1565.5621
1583.5239
1602.9929
2839.1191
2848.0516
2953.8194
2979.1088
2983.8393
3009.0561
3019.4041
3029.2577
3033.8281
3075.1788
3077.3908
3085.0469
3091.0000
3102.5860
3133.9127
3147.9720
3164.0052
3178.0981
3217.5790
3553.1385
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4487
-2.1181
-2.3001
3.1588
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-109.9452
-111.1856
-127.2700
-4.2090
-0.6706
-2.4944
Report data
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