GENERAL INFO

Title: 000092268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60117
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: -617.040505565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2268 8.7159 -0.0024 8.7188

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6696 -51.4030 -70.4735 13.8849 -0.0076 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -617.040516891 Eh
Zero-point correction 0.117297 Eh
Thermal correction to Energy 0.127362 Eh
Thermal correction to Enthalpy 0.128306 Eh
Thermal correction to Gibbs Free Energy 0.082077 Eh
Sum of electronic and zero-point Energies -616.923220 Eh
Sum of electronic and thermal Energies -616.913155 Eh
Sum of electronic and thermal Enthalpies -616.912211 Eh
Sum of electronic and thermal Free Energies -616.958440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2160 8.7162 0.0024 8.7189

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1524 -53.9883 -70.4735 -15.9341 -0.0075 -0.0016

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