GENERAL INFO

Title: 000207166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H4N4
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: -335.214989496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6874 -2.4208 -0.0191 2.5166

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2511 -41.1263 -42.1587 -8.6611 -0.0560 -0.0056

JOB |

Energies

Energy Value Units
SCF Done: -335.214987341 Eh
Zero-point correction 0.077553 Eh
Thermal correction to Energy 0.083347 Eh
Thermal correction to Enthalpy 0.084291 Eh
Thermal correction to Gibbs Free Energy 0.047766 Eh
Sum of electronic and zero-point Energies -335.137435 Eh
Sum of electronic and thermal Energies -335.131640 Eh
Sum of electronic and thermal Enthalpies -335.130696 Eh
Sum of electronic and thermal Free Energies -335.167222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5960 2.4449 0.0002 2.5165

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6368 -41.8856 -42.1586 -8.4461 0.0002 0.0002

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