GENERAL INFO
Title:
000111890
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88309
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 11 N 3 O 2
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:
-815.640452184
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.4900
1.1256
-0.1607
3.6705
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-78.0040
-114.0508
-102.9552
19.3420
-4.9090
8.8716
JOB
|
Energies
Energy
Value
Units
SCF Done:
-815.640463476
Eh
Zero-point correction
0.215415
Eh
Thermal correction to Energy
0.231850
Eh
Thermal correction to Enthalpy
0.232794
Eh
Thermal correction to Gibbs Free Energy
0.171383
Eh
Sum of electronic and zero-point Energies
-815.425049
Eh
Sum of electronic and thermal Energies
-815.408614
Eh
Sum of electronic and thermal Enthalpies
-815.407670
Eh
Sum of electronic and thermal Free Energies
-815.469080
Eh
IR spectrum
Selected frequency:
.... select ....
Base
40.6390
45.5711
58.2875
83.4099
121.7327
122.7352
158.5345
178.9599
202.7646
225.0992
232.8981
282.5643
344.4861
370.8051
377.6275
383.3854
387.8067
411.9948
415.1643
433.4811
464.2865
470.5058
503.3753
512.3947
535.5729
565.4869
577.5725
634.7791
640.2896
642.6089
663.6582
721.8466
741.1213
793.1492
805.1169
820.3066
832.5696
859.3045
930.0103
947.0825
955.9587
988.0761
1003.0654
1020.0242
1044.0691
1045.7262
1131.5266
1144.5679
1166.2099
1188.8553
1199.1165
1239.1894
1259.1359
1310.7515
1324.0474
1384.4167
1395.7041
1404.0177
1440.8971
1462.8740
1462.9600
1469.3081
1513.3125
1518.4061
1586.8416
1590.4230
1632.9159
1646.7066
1659.3925
2141.9379
2984.0537
3061.2291
3106.0017
3127.7763
3131.6378
3160.0593
3171.8974
3178.7426
3494.0500
3565.8067
3705.4950
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.5227
-1.0285
-0.0789
3.6706
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-77.2359
-117.3064
-100.7892
18.7005
2.5288
-6.9077
Report data
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