GENERAL INFO

Title: 000130322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 4
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: -530.361844326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0368 0.8170 -0.3315 3.1622

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8923 -60.6054 -74.9480 -4.3317 5.5737 -8.4932

JOB |

Energies

Energy Value Units
SCF Done: -530.361837663 Eh
Zero-point correction 0.197044 Eh
Thermal correction to Energy 0.209465 Eh
Thermal correction to Enthalpy 0.210409 Eh
Thermal correction to Gibbs Free Energy 0.157665 Eh
Sum of electronic and zero-point Energies -530.164793 Eh
Sum of electronic and thermal Energies -530.152373 Eh
Sum of electronic and thermal Enthalpies -530.151429 Eh
Sum of electronic and thermal Free Energies -530.204172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0802 0.7063 -0.1216 3.1625

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1817 -56.0142 -79.0565 -7.2953 0.3112 1.3649

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