GENERAL INFO

Title: 000257437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H8N4
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: -337.617531188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2184 0.1341 -0.1010 0.2755

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.3451 -43.3568 -44.8180 -0.2480 -0.5754 -1.8626

JOB |

Energies

Energy Value Units
SCF Done: -337.617529054 Eh
Zero-point correction 0.121076 Eh
Thermal correction to Energy 0.129758 Eh
Thermal correction to Enthalpy 0.130702 Eh
Thermal correction to Gibbs Free Energy 0.088799 Eh
Sum of electronic and zero-point Energies -337.496453 Eh
Sum of electronic and thermal Energies -337.487771 Eh
Sum of electronic and thermal Enthalpies -337.486827 Eh
Sum of electronic and thermal Free Energies -337.528730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1696 0.2170 -0.0118 0.2756

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.5688 -40.9163 -46.0973 -4.8742 -0.1649 0.0053

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