GENERAL INFO

Title: 000081485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -502.884709615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9971 -5.5497 -0.0150 6.8393

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2493 -35.2192 -55.1140 9.1979 0.0559 -0.0227

JOB |

Energies

Energy Value Units
SCF Done: -502.884711093 Eh
Zero-point correction 0.094364 Eh
Thermal correction to Energy 0.102921 Eh
Thermal correction to Enthalpy 0.103865 Eh
Thermal correction to Gibbs Free Energy 0.060396 Eh
Sum of electronic and zero-point Energies -502.790347 Eh
Sum of electronic and thermal Energies -502.781790 Eh
Sum of electronic and thermal Enthalpies -502.780846 Eh
Sum of electronic and thermal Free Energies -502.824315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4782 -5.8282 0.0139 6.3332

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0072 -32.8493 -55.1142 -8.4945 0.0414 0.0165

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