GENERAL INFO

Title: 000133182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 N 8
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -630.389906427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2566 10.1726 -0.0005 11.4505

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.9068 -50.2813 -73.4280 4.2218 -0.0016 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -630.389913538 Eh
Zero-point correction 0.121595 Eh
Thermal correction to Energy 0.132826 Eh
Thermal correction to Enthalpy 0.133770 Eh
Thermal correction to Gibbs Free Energy 0.082836 Eh
Sum of electronic and zero-point Energies -630.268318 Eh
Sum of electronic and thermal Energies -630.257088 Eh
Sum of electronic and thermal Enthalpies -630.256143 Eh
Sum of electronic and thermal Free Energies -630.307078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8392 -10.0262 0.0002 11.1329

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.2007 -51.4805 -73.4280 -5.3255 0.0012 -0.0022

Report data Creative Commons License
This HTML file Creative Commons License