GENERAL INFO

Title: 000242452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7N3O
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: -433.674967691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2882 1.7566 -0.0001 2.8847

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9272 -46.1976 -55.0561 9.0027 -0.0001 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -433.674967736 Eh
Zero-point correction 0.123190 Eh
Thermal correction to Energy 0.130769 Eh
Thermal correction to Enthalpy 0.131713 Eh
Thermal correction to Gibbs Free Energy 0.090884 Eh
Sum of electronic and zero-point Energies -433.551778 Eh
Sum of electronic and thermal Energies -433.544199 Eh
Sum of electronic and thermal Enthalpies -433.543254 Eh
Sum of electronic and thermal Free Energies -433.584083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3016 -1.7390 0.0001 2.8847

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0207 -46.2682 -55.0561 -9.0865 0.0003 0.0012

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