GENERAL INFO
Title:
000065677
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38366
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 17 F 1 N 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:
-1226.15835084
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.0219
-1.2305
0.7925
5.2308
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-133.7010
-101.7244
-130.0502
2.7906
-2.3192
1.0901
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1226.15832710
Eh
Zero-point correction
0.295308
Eh
Thermal correction to Energy
0.313158
Eh
Thermal correction to Enthalpy
0.314102
Eh
Thermal correction to Gibbs Free Energy
0.250155
Eh
Sum of electronic and zero-point Energies
-1225.863019
Eh
Sum of electronic and thermal Energies
-1225.845169
Eh
Sum of electronic and thermal Enthalpies
-1225.844225
Eh
Sum of electronic and thermal Free Energies
-1225.908172
Eh
IR spectrum
Selected frequency:
.... select ....
Base
28.5324
63.9993
88.0768
108.4063
114.8495
126.7882
171.4903
204.6785
207.3741
229.5622
238.0723
247.2226
259.9743
265.1480
265.8241
318.3294
343.6369
345.8307
378.9784
383.3876
396.3428
464.4580
471.1644
479.5104
495.8312
515.9136
529.5512
544.7559
598.3142
608.7812
637.2883
674.6374
682.6930
707.5227
747.6810
765.6520
774.9650
788.3260
808.1070
814.2215
830.9694
880.7090
935.0314
942.3267
981.3970
998.3272
1000.7914
1010.6845
1036.7038
1041.7331
1058.1548
1081.8311
1110.8259
1115.1921
1144.6153
1165.4016
1172.2923
1176.7002
1190.8278
1223.0923
1235.7250
1248.3768
1261.5767
1291.4061
1297.7783
1329.3966
1331.9139
1357.3995
1372.6073
1377.2209
1391.1151
1394.4811
1400.8132
1423.4155
1448.9118
1456.5349
1462.5909
1464.3068
1471.4201
1472.6803
1475.4856
1480.0150
1488.0867
1492.8804
1550.1265
1578.4753
1599.4679
1614.9688
2796.5547
2828.1757
2853.0248
2967.7367
2982.1992
2986.4737
3013.3666
3018.0746
3038.0859
3053.9370
3068.0611
3080.5316
3086.8011
3090.9329
3169.9238
3220.0465
3608.6500
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.0774
-0.9107
-0.8667
5.2307
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-132.0862
-101.9131
-130.0506
-5.5026
-2.2753
-0.7328
Report data
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