GENERAL INFO

Title: 000151304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 4 O 1
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: -605.459632831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9249 -1.6600 1.2243 2.8213

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5514 -82.6884 -79.3798 7.0807 4.4826 -3.3731

JOB |

Energies

Energy Value Units
SCF Done: -605.459660742 Eh
Zero-point correction 0.201657 Eh
Thermal correction to Energy 0.214630 Eh
Thermal correction to Enthalpy 0.215575 Eh
Thermal correction to Gibbs Free Energy 0.159854 Eh
Sum of electronic and zero-point Energies -605.258004 Eh
Sum of electronic and thermal Energies -605.245030 Eh
Sum of electronic and thermal Enthalpies -605.244086 Eh
Sum of electronic and thermal Free Energies -605.299806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9757 -0.3175 1.9887 2.8212

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4138 -84.4968 -77.5858 7.8071 -0.8932 2.1012

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