GENERAL INFO

Title: 000242843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N6O2
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: -940.874558748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9867 -0.0062 -0.3452 10.9921

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9212 -118.0006 -106.0504 0.5783 8.0847 0.8235

JOB |

Energies

Energy Value Units
SCF Done: -940.874565470 Eh
Zero-point correction 0.213295 Eh
Thermal correction to Energy 0.230507 Eh
Thermal correction to Enthalpy 0.231451 Eh
Thermal correction to Gibbs Free Energy 0.165490 Eh
Sum of electronic and zero-point Energies -940.661271 Eh
Sum of electronic and thermal Energies -940.644059 Eh
Sum of electronic and thermal Enthalpies -940.643114 Eh
Sum of electronic and thermal Free Energies -940.709075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9910 0.1521 0.0001 10.9921

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3366 -105.7112 -118.0568 -8.2487 -0.0088 -0.0034

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