GENERAL INFO

Title: 000253924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8N4O
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: -755.251781373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7098 -0.0865 -0.2546 2.7231

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4164 -106.1060 -104.7332 -7.9924 -3.6045 -5.2346

JOB |

Energies

Energy Value Units
SCF Done: -755.251776626 Eh
Zero-point correction 0.179132 Eh
Thermal correction to Energy 0.191670 Eh
Thermal correction to Enthalpy 0.192614 Eh
Thermal correction to Gibbs Free Energy 0.139563 Eh
Sum of electronic and zero-point Energies -755.072645 Eh
Sum of electronic and thermal Energies -755.060107 Eh
Sum of electronic and thermal Enthalpies -755.059163 Eh
Sum of electronic and thermal Free Energies -755.112214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7074 -0.2935 -0.0030 2.7233

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0305 -111.0150 -100.2840 7.0401 -0.0273 0.0858

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