GENERAL INFO

Title: 000283405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H8N4O2
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: -488.003592117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1271 -1.5666 4.9614 7.3046

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3112 -44.8279 -53.7780 0.5322 -6.2102 -0.0336

JOB |

Energies

Energy Value Units
SCF Done: -488.003590895 Eh
Zero-point correction 0.132115 Eh
Thermal correction to Energy 0.142417 Eh
Thermal correction to Enthalpy 0.143362 Eh
Thermal correction to Gibbs Free Energy 0.096399 Eh
Sum of electronic and zero-point Energies -487.871476 Eh
Sum of electronic and thermal Energies -487.861173 Eh
Sum of electronic and thermal Enthalpies -487.860229 Eh
Sum of electronic and thermal Free Energies -487.907192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2294 -2.0656 -4.6631 7.3047

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3192 -44.8872 -54.6415 -0.9920 -5.6539 -0.9457

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