GENERAL INFO

Title: 000290276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182734
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: -336.458052974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8938 -1.8817 0.5204 7.1649

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1206 -33.2949 -43.2386 -4.0370 -1.6951 0.3794

JOB |

Energies

Energy Value Units
SCF Done: -336.458046823 Eh
Zero-point correction 0.100707 Eh
Thermal correction to Energy 0.107700 Eh
Thermal correction to Enthalpy 0.108644 Eh
Thermal correction to Gibbs Free Energy 0.069836 Eh
Sum of electronic and zero-point Energies -336.357339 Eh
Sum of electronic and thermal Energies -336.350347 Eh
Sum of electronic and thermal Enthalpies -336.349403 Eh
Sum of electronic and thermal Free Energies -336.388211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8117 -2.1249 0.6502 7.1650

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9046 -33.6899 -43.1013 -4.7514 -1.7324 0.7683

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