GENERAL INFO

Title: 000288346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184198
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: -520.995668933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4035 -1.4831 -0.0068 2.0420

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3523 -57.8594 -58.1070 -4.7046 -0.0297 0.0247

JOB |

Energies

Energy Value Units
SCF Done: -520.995666551 Eh
Zero-point correction 0.117149 Eh
Thermal correction to Energy 0.127055 Eh
Thermal correction to Enthalpy 0.127999 Eh
Thermal correction to Gibbs Free Energy 0.081482 Eh
Sum of electronic and zero-point Energies -520.878518 Eh
Sum of electronic and thermal Energies -520.868612 Eh
Sum of electronic and thermal Enthalpies -520.867668 Eh
Sum of electronic and thermal Free Energies -520.914185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3650 -1.5187 0.0006 2.0420

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4281 -58.0863 -58.1071 4.8505 -0.0125 -0.0265

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