GENERAL INFO

Title: 000013217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 N 2 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: -492.495059290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6472 2.8164 0.0011 3.8652

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8875 -60.5955 -66.2170 10.6378 0.0034 -0.0043

JOB |

Energies

Energy Value Units
SCF Done: -492.495062397 Eh
Zero-point correction 0.123548 Eh
Thermal correction to Energy 0.131691 Eh
Thermal correction to Enthalpy 0.132635 Eh
Thermal correction to Gibbs Free Energy 0.089703 Eh
Sum of electronic and zero-point Energies -492.371515 Eh
Sum of electronic and thermal Energies -492.363371 Eh
Sum of electronic and thermal Enthalpies -492.362427 Eh
Sum of electronic and thermal Free Energies -492.405359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5967 2.8630 0.0011 3.8652

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4451 -61.1565 -66.2170 10.6125 0.0033 -0.0044

Report data Creative Commons License
This HTML file Creative Commons License