GENERAL INFO

Title: 000000764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 N 5 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: -541.865204520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3142 -5.2835 -0.0002 5.2928

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5386 -69.9617 -65.3403 -20.4705 -0.0013 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -541.865179433 Eh
Zero-point correction 0.113536 Eh
Thermal correction to Energy 0.122156 Eh
Thermal correction to Enthalpy 0.123100 Eh
Thermal correction to Gibbs Free Energy 0.080058 Eh
Sum of electronic and zero-point Energies -541.751644 Eh
Sum of electronic and thermal Energies -541.743024 Eh
Sum of electronic and thermal Enthalpies -541.742079 Eh
Sum of electronic and thermal Free Energies -541.785122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2894 -5.2844 0.0002 5.2923

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2903 -74.4724 -65.3403 16.5756 -0.0014 -0.0013

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