GENERAL INFO

Title: 000191273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 N 6 O 2
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: -863.594736288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2470 -1.6806 -0.2619 5.5158

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7225 -94.4527 -103.4986 10.2119 1.0118 1.3435

JOB |

Energies

Energy Value Units
SCF Done: -863.594735863 Eh
Zero-point correction 0.180518 Eh
Thermal correction to Energy 0.196374 Eh
Thermal correction to Enthalpy 0.197318 Eh
Thermal correction to Gibbs Free Energy 0.134660 Eh
Sum of electronic and zero-point Energies -863.414218 Eh
Sum of electronic and thermal Energies -863.398362 Eh
Sum of electronic and thermal Enthalpies -863.397418 Eh
Sum of electronic and thermal Free Energies -863.460076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2504 1.6907 0.0059 5.5159

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8734 -94.4644 -103.6929 10.1760 -0.0577 -0.0911

Report data Creative Commons License
This HTML file Creative Commons License