GENERAL INFO
Title:
000066457
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39430
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 15 N 1 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:
-1144.53324200
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.3548
-7.4378
1.7999
8.0066
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-103.2609
-128.9815
-106.9167
2.2844
-2.0646
4.3759
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1144.53316364
Eh
Zero-point correction
0.254537
Eh
Thermal correction to Energy
0.272860
Eh
Thermal correction to Enthalpy
0.273804
Eh
Thermal correction to Gibbs Free Energy
0.205411
Eh
Sum of electronic and zero-point Energies
-1144.278627
Eh
Sum of electronic and thermal Energies
-1144.260304
Eh
Sum of electronic and thermal Enthalpies
-1144.259360
Eh
Sum of electronic and thermal Free Energies
-1144.327753
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.0281
23.8835
32.2294
43.9323
75.1236
79.5306
126.5176
127.2299
148.0281
166.8912
191.1726
210.9426
224.4710
272.6763
296.4523
312.0633
344.8761
376.1370
393.3172
408.0388
435.0585
442.2214
458.0006
501.4870
510.0676
545.3172
578.9258
587.0416
620.0605
706.5141
719.2005
740.6142
764.6626
774.9306
804.1472
823.4356
825.6910
839.0400
848.6551
871.9521
947.0812
957.9744
961.3148
980.5795
980.7924
987.8664
989.7019
992.1990
1040.6141
1043.4930
1046.2236
1049.4733
1103.4018
1118.3775
1173.2852
1184.0291
1191.3442
1217.2920
1234.0586
1253.2568
1295.7684
1301.3871
1378.8075
1381.8664
1389.7644
1398.8483
1401.4752
1433.1411
1470.2863
1470.6924
1473.5160
1473.7107
1475.5442
1480.6745
1575.2498
1591.4792
1592.7330
1607.0850
2964.9326
2980.6511
3036.6960
3063.4872
3087.4967
3092.6819
3122.2861
3133.7416
3138.2818
3138.6270
3156.8364
3158.0898
3168.1903
3174.5701
3402.2580
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.6356
-7.3332
1.8402
8.0068
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-103.3320
-127.0509
-106.8314
1.4724
-1.8773
4.1861
Report data
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