GENERAL INFO

Title: 000081547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -680.116661017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0031 -0.0001 0.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8956 -89.4568 -97.3576 -2.8125 0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -680.116652086 Eh
Zero-point correction 0.176845 Eh
Thermal correction to Energy 0.187480 Eh
Thermal correction to Enthalpy 0.188424 Eh
Thermal correction to Gibbs Free Energy 0.140460 Eh
Sum of electronic and zero-point Energies -679.939807 Eh
Sum of electronic and thermal Energies -679.929172 Eh
Sum of electronic and thermal Enthalpies -679.928228 Eh
Sum of electronic and thermal Free Energies -679.976192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.0031 -0.0001 0.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8417 -89.5112 -97.3574 -2.6069 -0.0002 0.0001

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