GENERAL INFO

Title: 000282115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5N5
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: -466.705218909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8798 -2.8392 0.2705 4.8152

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1070 -50.5660 -60.2322 4.2417 -0.2412 -0.3057

JOB |

Energies

Energy Value Units
SCF Done: -466.705216032 Eh
Zero-point correction 0.107516 Eh
Thermal correction to Energy 0.116094 Eh
Thermal correction to Enthalpy 0.117039 Eh
Thermal correction to Gibbs Free Energy 0.074206 Eh
Sum of electronic and zero-point Energies -466.597700 Eh
Sum of electronic and thermal Energies -466.589122 Eh
Sum of electronic and thermal Enthalpies -466.588177 Eh
Sum of electronic and thermal Free Energies -466.631010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8674 2.8687 0.0011 4.8152

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4336 -50.6651 -60.2353 -4.4729 0.0006 -0.0015

Report data Creative Commons License
This HTML file Creative Commons License