GENERAL INFO
Title:
000117673
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90448
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 21 Cl 1 N 2 O 2 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:
-1815.12056322
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2931
-1.2652
-0.8240
1.5380
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-169.5874
-151.8114
-146.4580
-6.0832
-5.9567
2.3582
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1815.12066602
Eh
Zero-point correction
0.354495
Eh
Thermal correction to Energy
0.378685
Eh
Thermal correction to Enthalpy
0.379629
Eh
Thermal correction to Gibbs Free Energy
0.299061
Eh
Sum of electronic and zero-point Energies
-1814.766171
Eh
Sum of electronic and thermal Energies
-1814.741981
Eh
Sum of electronic and thermal Enthalpies
-1814.741037
Eh
Sum of electronic and thermal Free Energies
-1814.821605
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.0395
19.6875
35.0202
45.4883
57.4695
72.1607
88.9836
97.6203
109.6702
133.7799
140.8017
155.7575
168.6102
174.3523
215.2833
219.8669
238.2573
246.8664
281.4812
287.3489
299.3747
305.7463
311.8634
337.8510
344.4047
358.9798
380.2350
392.3302
395.9437
405.3851
427.2296
459.3134
473.9424
504.2961
527.8861
535.8046
556.6980
573.7716
587.1360
590.6216
613.7002
634.6764
664.4432
692.4047
727.5910
734.3550
749.3698
800.4539
802.9286
812.6032
819.9828
856.8858
862.3096
875.0617
925.3429
932.7736
948.0011
957.5147
998.3029
1016.6730
1032.2426
1035.0535
1068.8113
1077.9643
1081.7163
1090.7003
1100.3139
1111.1220
1114.8072
1131.6815
1135.4953
1143.3024
1159.7024
1166.6132
1183.0312
1215.2750
1237.5126
1258.3677
1261.0812
1272.5351
1279.2972
1299.7204
1320.8917
1348.4836
1354.5426
1371.0169
1375.3442
1386.8132
1401.7519
1417.4060
1421.4420
1438.9219
1443.4263
1447.9985
1455.2125
1457.5022
1464.2126
1464.8085
1470.0107
1473.7142
1476.1127
1478.6572
1484.3831
1486.1028
1557.2055
1578.3901
1592.3718
1609.9920
2846.4038
2849.6695
2867.8280
2964.1783
2977.0886
2992.5799
3019.3920
3021.3071
3024.8517
3046.3101
3074.2145
3075.8483
3080.2474
3110.6533
3124.9489
3148.9586
3149.5149
3172.4740
3182.9381
3183.2783
3460.8377
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2171
1.0122
1.1373
1.5379
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-170.1637
-153.7386
-144.1983
6.1395
3.5467
1.0338
Report data
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