GENERAL INFO

Title: 000083786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 N 4 O 1
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: -486.538532318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0576 -5.7009 -0.0002 6.4691

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2260 -44.5011 -58.2163 6.8975 0.0010 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -486.538527392 Eh
Zero-point correction 0.097033 Eh
Thermal correction to Energy 0.104043 Eh
Thermal correction to Enthalpy 0.104987 Eh
Thermal correction to Gibbs Free Energy 0.065264 Eh
Sum of electronic and zero-point Energies -486.441495 Eh
Sum of electronic and thermal Energies -486.434484 Eh
Sum of electronic and thermal Enthalpies -486.433540 Eh
Sum of electronic and thermal Free Energies -486.473263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7867 -5.8381 -0.0002 6.4691

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5447 -45.2996 -58.2163 8.1666 0.0015 -0.0017

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