GENERAL INFO

Title: 000153618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 N 4
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: -681.405034624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7406 2.0441 -0.0854 8.0064

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8238 -79.8189 -99.5489 -5.4455 0.1760 -0.9260

JOB |

Energies

Energy Value Units
SCF Done: -681.405031844 Eh
Zero-point correction 0.200145 Eh
Thermal correction to Energy 0.212511 Eh
Thermal correction to Enthalpy 0.213455 Eh
Thermal correction to Gibbs Free Energy 0.160762 Eh
Sum of electronic and zero-point Energies -681.204887 Eh
Sum of electronic and thermal Energies -681.192521 Eh
Sum of electronic and thermal Enthalpies -681.191577 Eh
Sum of electronic and thermal Free Energies -681.244270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7480 2.0177 -0.0032 8.0064

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0466 -79.8964 -99.5923 -5.1167 0.0416 0.0382

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