GENERAL INFO

Title: 000133520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 N 3 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: -394.436968860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7929 -0.2330 0.0010 1.8080

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3789 -43.3375 -49.0569 11.6950 -0.0144 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -394.436972012 Eh
Zero-point correction 0.096877 Eh
Thermal correction to Energy 0.103529 Eh
Thermal correction to Enthalpy 0.104473 Eh
Thermal correction to Gibbs Free Energy 0.065866 Eh
Sum of electronic and zero-point Energies -394.340095 Eh
Sum of electronic and thermal Energies -394.333443 Eh
Sum of electronic and thermal Enthalpies -394.332499 Eh
Sum of electronic and thermal Free Energies -394.371106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7885 -0.2653 0.0005 1.8080

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7623 -43.7586 -49.0569 -11.6063 0.0008 -0.0021

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