GENERAL INFO

Title: 000223721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131597
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: -940.967272518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9126 -2.3433 0.1169 7.2999

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4314 -109.8225 -116.9574 6.7604 -0.4091 -0.3097

JOB |

Energies

Energy Value Units
SCF Done: -940.967269734 Eh
Zero-point correction 0.217359 Eh
Thermal correction to Energy 0.233558 Eh
Thermal correction to Enthalpy 0.234502 Eh
Thermal correction to Gibbs Free Energy 0.172093 Eh
Sum of electronic and zero-point Energies -940.749910 Eh
Sum of electronic and thermal Energies -940.733711 Eh
Sum of electronic and thermal Enthalpies -940.732767 Eh
Sum of electronic and thermal Free Energies -940.795177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9075 -2.3609 -0.0013 7.2999

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1683 -109.8569 -116.9705 -6.8496 -0.0086 0.0068

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