GENERAL INFO

Title: 000035123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 N 6 O 3
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: -900.782740246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9786 -1.6648 -0.0007 7.1744

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6837 -94.5355 -99.0338 -6.9767 -0.0017 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -900.782748702 Eh
Zero-point correction 0.181161 Eh
Thermal correction to Energy 0.195490 Eh
Thermal correction to Enthalpy 0.196434 Eh
Thermal correction to Gibbs Free Energy 0.138631 Eh
Sum of electronic and zero-point Energies -900.601587 Eh
Sum of electronic and thermal Energies -900.587259 Eh
Sum of electronic and thermal Enthalpies -900.586315 Eh
Sum of electronic and thermal Free Energies -900.644118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0147 1.5061 -0.0007 7.1745

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4390 -94.9666 -99.0337 -7.1261 0.0026 -0.0005

Report data Creative Commons License
This HTML file Creative Commons License