GENERAL INFO
Title:
000113987
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87327
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 21 N 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:
-1221.50315056
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.7639
1.7584
-1.5647
3.6304
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-111.7600
-119.4943
-125.4888
-12.7367
6.0916
-6.8747
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1221.50311423
Eh
Zero-point correction
0.344544
Eh
Thermal correction to Energy
0.365517
Eh
Thermal correction to Enthalpy
0.366461
Eh
Thermal correction to Gibbs Free Energy
0.290286
Eh
Sum of electronic and zero-point Energies
-1221.158570
Eh
Sum of electronic and thermal Energies
-1221.137597
Eh
Sum of electronic and thermal Enthalpies
-1221.136653
Eh
Sum of electronic and thermal Free Energies
-1221.212828
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.4257
22.4179
27.8477
30.6474
34.6443
37.8138
47.8042
64.3893
110.5412
136.0102
164.3870
185.0523
216.3544
251.4340
255.5601
313.6488
319.7319
332.4059
354.5731
368.5026
404.8753
405.5461
406.4303
427.0395
438.4168
459.9715
477.8803
498.7485
557.9051
590.4269
594.9020
615.7461
616.8126
620.0414
683.3734
703.5908
706.6768
724.0038
735.0413
749.7923
751.2244
806.0659
811.4437
854.7144
857.9138
858.8999
911.6616
914.5783
974.5135
979.3457
981.1252
982.1299
989.5541
991.0327
991.9940
996.8681
997.6305
1006.1904
1025.6532
1025.7552
1044.6569
1056.9886
1074.3821
1080.3295
1112.7126
1129.7372
1168.3217
1169.3672
1177.9979
1180.5344
1206.8845
1212.8003
1220.2726
1242.0187
1257.9736
1269.6817
1286.3333
1294.8092
1315.6500
1323.0545
1359.1658
1366.1110
1373.1594
1387.8204
1393.0175
1414.9695
1439.1483
1441.2079
1468.2158
1468.9517
1475.4114
1483.0251
1486.2429
1593.2155
1593.8190
1611.6699
1614.0542
1614.4514
1636.7533
2852.0746
2859.3404
2927.8435
2996.1292
3000.4696
3038.0533
3055.1295
3110.2428
3112.4372
3120.7901
3121.3364
3122.1853
3134.3918
3135.8242
3146.4085
3148.6643
3160.5202
3161.5524
3365.7685
3527.1912
3675.2752
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.2425
0.4424
-1.5709
3.6300
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.4601
-127.6028
-125.6248
-5.1685
8.0633
-3.7592
Report data
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