GENERAL INFO

Title: 000009955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 N 5
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: -466.699268108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4789 -3.9164 -0.0002 4.1863

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3156 -59.2424 -60.0985 -13.1038 0.0022 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -466.699278529 Eh
Zero-point correction 0.109010 Eh
Thermal correction to Energy 0.116268 Eh
Thermal correction to Enthalpy 0.117213 Eh
Thermal correction to Gibbs Free Energy 0.077310 Eh
Sum of electronic and zero-point Energies -466.590268 Eh
Sum of electronic and thermal Energies -466.583010 Eh
Sum of electronic and thermal Enthalpies -466.582066 Eh
Sum of electronic and thermal Free Energies -466.621969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6596 3.8433 -0.0002 4.1863

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.0096 -60.5157 -60.0987 -12.1615 -0.0023 0.0008

Report data Creative Commons License
This HTML file Creative Commons License