GENERAL INFO

Title: 000284757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H6N6O
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: -520.874624077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4634 1.4923 0.2396 2.8901

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7570 -53.5607 -55.9468 10.8405 1.3913 -0.5981

JOB |

Energies

Energy Value Units
SCF Done: -520.874620765 Eh
Zero-point correction 0.111878 Eh
Thermal correction to Energy 0.121694 Eh
Thermal correction to Enthalpy 0.122638 Eh
Thermal correction to Gibbs Free Energy 0.075769 Eh
Sum of electronic and zero-point Energies -520.762742 Eh
Sum of electronic and thermal Energies -520.752927 Eh
Sum of electronic and thermal Enthalpies -520.751983 Eh
Sum of electronic and thermal Free Energies -520.798852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3001 1.7496 0.0178 2.8899

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8824 -56.2756 -55.8730 13.4105 -0.0081 -0.0002

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