GENERAL INFO

Title: 000292768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5N5O
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: -541.762283735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3922 4.8217 0.0025 11.4563

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3282 -67.6414 -62.5315 1.7614 0.0089 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -541.762289540 Eh
Zero-point correction 0.109273 Eh
Thermal correction to Energy 0.118414 Eh
Thermal correction to Enthalpy 0.119358 Eh
Thermal correction to Gibbs Free Energy 0.074703 Eh
Sum of electronic and zero-point Energies -541.653017 Eh
Sum of electronic and thermal Energies -541.643876 Eh
Sum of electronic and thermal Enthalpies -541.642932 Eh
Sum of electronic and thermal Free Energies -541.687587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6737 4.1608 0.0016 11.4560

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6924 -68.1241 -62.5322 -0.8131 0.0075 0.0022

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