GENERAL INFO
Title:
000065869
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39856
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 17 Br 1 N 6 O 2 S 3
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:
-2228.48959584
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.7656
2.0894
3.3750
4.3444
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-216.6633
-147.5712
-186.3258
-15.1905
-18.8685
-3.1623
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2228.48953606
Eh
Zero-point correction
0.306594
Eh
Thermal correction to Energy
0.334631
Eh
Thermal correction to Enthalpy
0.335576
Eh
Thermal correction to Gibbs Free Energy
0.243468
Eh
Sum of electronic and zero-point Energies
-2228.182942
Eh
Sum of electronic and thermal Energies
-2228.154905
Eh
Sum of electronic and thermal Enthalpies
-2228.153960
Eh
Sum of electronic and thermal Free Energies
-2228.246068
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.1624
15.4949
27.2244
39.1182
40.8862
44.3483
51.9854
63.8380
82.4637
87.6217
94.4677
110.5851
114.9820
138.4109
143.0544
163.4683
177.1193
182.2575
205.0754
225.8994
233.3558
261.3368
269.6749
284.4474
299.9126
303.6472
313.1314
316.3823
329.4287
343.8409
350.9039
379.4574
397.9551
410.8840
429.2690
462.2986
492.4198
494.6770
501.7309
506.5338
531.5390
565.5935
571.5836
578.6538
607.6644
609.0305
633.8450
637.5375
678.9921
691.9207
697.0416
698.5534
700.6509
734.2385
757.0647
805.5316
812.8030
835.5115
842.3800
847.2448
884.9664
896.9667
926.2143
932.0216
954.2986
966.3844
973.2297
980.0410
983.5592
985.0708
992.6847
1033.2009
1041.8271
1047.9066
1061.9787
1099.3597
1106.2329
1129.5755
1143.9044
1153.8498
1176.3520
1179.8748
1225.5067
1233.2681
1244.2459
1281.8028
1295.4086
1315.9833
1337.1468
1337.2864
1366.7002
1371.1334
1381.0791
1428.7780
1439.8989
1441.0012
1459.1421
1469.8460
1505.5391
1520.3409
1540.1771
1555.5520
1590.0401
1609.5366
1641.3217
1651.6065
2893.1007
2943.2786
3015.6729
3023.2833
3029.6424
3096.8778
3102.8289
3117.9768
3126.7067
3157.9766
3176.3809
3180.1351
3233.4444
3509.3983
3559.9284
3569.7613
3714.8076
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.6898
1.6380
2.9936
4.3451
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-225.3260
-145.2147
-180.9622
-1.7092
-12.1471
0.9898
Report data
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