GENERAL INFO

Title: 000063995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 N 4 O 1
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: -756.522939638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6027 1.2094 0.2025 2.8771

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4346 -104.0023 -92.4036 -6.9731 4.7215 -1.1601

JOB |

Energies

Energy Value Units
SCF Done: -756.522948036 Eh
Zero-point correction 0.202828 Eh
Thermal correction to Energy 0.216292 Eh
Thermal correction to Enthalpy 0.217236 Eh
Thermal correction to Gibbs Free Energy 0.161922 Eh
Sum of electronic and zero-point Energies -756.320120 Eh
Sum of electronic and thermal Energies -756.306657 Eh
Sum of electronic and thermal Enthalpies -756.305712 Eh
Sum of electronic and thermal Free Energies -756.361026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6119 -0.8241 0.8815 2.8772

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3540 -98.6234 -97.6485 -8.4051 0.4716 5.9220

Report data Creative Commons License
This HTML file Creative Commons License