GENERAL INFO

Title: 000073069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 N 5 O 2
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: -616.952718504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4465 -4.7726 0.4168 6.5363

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2184 -78.8571 -70.6118 -8.6488 0.8823 0.6152

JOB |

Energies

Energy Value Units
SCF Done: -616.952704214 Eh
Zero-point correction 0.115868 Eh
Thermal correction to Energy 0.125544 Eh
Thermal correction to Enthalpy 0.126488 Eh
Thermal correction to Gibbs Free Energy 0.081124 Eh
Sum of electronic and zero-point Energies -616.836837 Eh
Sum of electronic and thermal Energies -616.827161 Eh
Sum of electronic and thermal Enthalpies -616.826216 Eh
Sum of electronic and thermal Free Energies -616.871581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7104 -4.5315 0.0102 6.5362

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9934 -80.1649 -70.5693 -6.8683 0.1021 -0.0108

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