GENERAL INFO

Title: 000000190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5244
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: -466.695105529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4722 -8.1676 0.0006 8.1813

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0699 -48.4521 -60.1178 6.0023 0.0013 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -466.695108433 Eh
Zero-point correction 0.108765 Eh
Thermal correction to Energy 0.116227 Eh
Thermal correction to Enthalpy 0.117172 Eh
Thermal correction to Gibbs Free Energy 0.076830 Eh
Sum of electronic and zero-point Energies -466.586343 Eh
Sum of electronic and thermal Energies -466.578881 Eh
Sum of electronic and thermal Enthalpies -466.577937 Eh
Sum of electronic and thermal Free Energies -466.618279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5500 -8.1628 0.0006 8.1813

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2119 -49.8922 -60.1178 6.1919 0.0013 -0.0015

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