GENERAL INFO
Title:
000292327
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/181214
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C14H15NO4S
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:
-1294.81058038
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.7375
-6.6902
3.8853
9.0718
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-82.3903
-122.5975
-126.3528
25.1802
-18.2656
-0.0527
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1294.81045167
Eh
Zero-point correction
0.265009
Eh
Thermal correction to Energy
0.284047
Eh
Thermal correction to Enthalpy
0.284991
Eh
Thermal correction to Gibbs Free Energy
0.214191
Eh
Sum of electronic and zero-point Energies
-1294.545443
Eh
Sum of electronic and thermal Energies
-1294.526405
Eh
Sum of electronic and thermal Enthalpies
-1294.525461
Eh
Sum of electronic and thermal Free Energies
-1294.596260
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-15.9599
9.1509
21.8085
34.7742
48.6767
66.9593
94.6639
124.0711
128.6573
131.8441
142.9173
218.6879
229.6850
232.1964
260.0832
287.8690
326.4559
346.6661
374.5559
405.6887
411.8749
413.4432
419.6754
437.9211
451.4273
475.9819
502.3262
516.6148
561.1831
581.3864
610.1762
615.2239
622.0585
691.6731
716.8155
758.0650
788.9204
806.1628
816.5467
819.6180
828.8032
835.6250
844.9629
890.1289
944.6025
954.7679
955.7471
960.5962
967.7143
976.8808
981.7181
981.9976
987.9530
1022.4742
1023.3497
1054.0196
1083.1762
1090.7566
1108.0786
1132.1540
1167.0498
1173.3502
1179.6248
1184.6455
1219.1995
1263.8383
1300.8024
1314.6935
1318.8102
1325.4501
1375.6805
1392.4274
1401.1472
1438.6352
1443.3656
1472.5848
1480.5457
1489.8079
1490.4683
1584.1229
1592.0256
1611.7711
1615.2990
1650.8849
2974.7657
2996.9145
3037.1836
3077.4932
3127.7834
3136.8990
3137.2303
3139.1438
3155.1727
3163.7437
3164.4565
3167.3835
3173.0090
3560.8245
3699.2669
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.0709
7.4955
-0.6306
9.0716
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-80.7585
-122.7884
-126.4911
-28.4849
3.9265
3.1576
Report data
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