GENERAL INFO

Title: 000078389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 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: -502.500055938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7656 -5.0038 -0.2607 6.9150

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6146 -64.1087 -56.6553 18.4957 0.9305 0.2942

JOB |

Energies

Energy Value Units
SCF Done: -502.500040957 Eh
Zero-point correction 0.082922 Eh
Thermal correction to Energy 0.090096 Eh
Thermal correction to Enthalpy 0.091040 Eh
Thermal correction to Gibbs Free Energy 0.051087 Eh
Sum of electronic and zero-point Energies -502.417119 Eh
Sum of electronic and thermal Energies -502.409945 Eh
Sum of electronic and thermal Enthalpies -502.409000 Eh
Sum of electronic and thermal Free Energies -502.448954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2022 4.5558 0.0100 6.9151

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2121 -67.3130 -56.6921 -16.4491 -0.0352 0.0275

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