GENERAL INFO

Title: 000283401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H6N4
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: -336.447092300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0986 -2.9379 0.6903 3.2116

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9812 -35.1740 -42.2052 -2.3198 0.9615 -2.9077

JOB |

Energies

Energy Value Units
SCF Done: -336.447088479 Eh
Zero-point correction 0.102598 Eh
Thermal correction to Energy 0.109236 Eh
Thermal correction to Enthalpy 0.110180 Eh
Thermal correction to Gibbs Free Energy 0.072058 Eh
Sum of electronic and zero-point Energies -336.344490 Eh
Sum of electronic and thermal Energies -336.337852 Eh
Sum of electronic and thermal Enthalpies -336.336908 Eh
Sum of electronic and thermal Free Energies -336.375030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0643 3.0291 -0.0789 3.2116

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7329 -35.1662 -43.0552 2.6897 -0.5949 -1.2090

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