GENERAL INFO

Title: 000293772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H6N4O2
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: -486.683114968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5010 0.2737 -0.0012 2.5159

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6186 -43.1401 -51.6115 5.1556 -0.0006 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -486.683126078 Eh
Zero-point correction 0.109875 Eh
Thermal correction to Energy 0.118110 Eh
Thermal correction to Enthalpy 0.119054 Eh
Thermal correction to Gibbs Free Energy 0.076475 Eh
Sum of electronic and zero-point Energies -486.573251 Eh
Sum of electronic and thermal Energies -486.565016 Eh
Sum of electronic and thermal Enthalpies -486.564072 Eh
Sum of electronic and thermal Free Energies -486.606651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5068 -0.2141 0.0012 2.5160

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1648 -43.4028 -51.6116 -5.6911 0.0007 0.0005

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