GENERAL INFO

Title: 000126513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 N 3 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: -469.564441297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9730 -2.1716 -0.4109 4.5464

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5423 -42.1616 -51.4240 14.9197 1.8266 0.2030

JOB |

Energies

Energy Value Units
SCF Done: -469.564430275 Eh
Zero-point correction 0.099691 Eh
Thermal correction to Energy 0.107659 Eh
Thermal correction to Enthalpy 0.108603 Eh
Thermal correction to Gibbs Free Energy 0.066480 Eh
Sum of electronic and zero-point Energies -469.464739 Eh
Sum of electronic and thermal Energies -469.456771 Eh
Sum of electronic and thermal Enthalpies -469.455827 Eh
Sum of electronic and thermal Free Energies -469.497950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8678 2.3895 -0.0049 4.5464

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2793 -43.7240 -51.3751 -16.1787 -0.0051 0.0289

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