GENERAL INFO

Title: 000243011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148046
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: -337.638877744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3619 -2.3045 1.9343 3.8250

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.5779 -44.7143 -43.4545 0.6799 1.3764 1.9248

JOB |

Energies

Energy Value Units
SCF Done: -337.638866837 Eh
Zero-point correction 0.124974 Eh
Thermal correction to Energy 0.132439 Eh
Thermal correction to Enthalpy 0.133383 Eh
Thermal correction to Gibbs Free Energy 0.092845 Eh
Sum of electronic and zero-point Energies -337.513893 Eh
Sum of electronic and thermal Energies -337.506428 Eh
Sum of electronic and thermal Enthalpies -337.505484 Eh
Sum of electronic and thermal Free Energies -337.546022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8580 2.5338 0.2014 3.8248

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.1995 -44.9892 -42.1734 -3.4843 0.1583 0.6361

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