GENERAL INFO

Title: 000255349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156603
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: -521.053344344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3459 1.5240 0.0086 2.0333

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5622 -43.9831 -61.5099 -0.1294 -0.0121 -0.0082

JOB |

Energies

Energy Value Units
SCF Done: -521.053342510 Eh
Zero-point correction 0.117969 Eh
Thermal correction to Energy 0.127161 Eh
Thermal correction to Enthalpy 0.128105 Eh
Thermal correction to Gibbs Free Energy 0.084280 Eh
Sum of electronic and zero-point Energies -520.935373 Eh
Sum of electronic and thermal Energies -520.926181 Eh
Sum of electronic and thermal Enthalpies -520.925237 Eh
Sum of electronic and thermal Free Energies -520.969063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3853 -1.4884 0.0082 2.0333

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5045 -44.0372 -61.5098 0.0746 0.0139 0.0101

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