GENERAL INFO

Title: 000219873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N4O
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: -566.221725800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6281 -0.1995 -0.5060 7.6474

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7482 -70.1435 -72.4000 12.8083 2.6063 2.5690

JOB |

Energies

Energy Value Units
SCF Done: -566.221715752 Eh
Zero-point correction 0.172089 Eh
Thermal correction to Energy 0.184411 Eh
Thermal correction to Enthalpy 0.185355 Eh
Thermal correction to Gibbs Free Energy 0.133554 Eh
Sum of electronic and zero-point Energies -566.049627 Eh
Sum of electronic and thermal Energies -566.037305 Eh
Sum of electronic and thermal Enthalpies -566.036360 Eh
Sum of electronic and thermal Free Energies -566.088162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3488 -1.7927 -1.1228 7.6472

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6309 -76.2508 -71.2499 9.7096 -4.5703 -2.4674

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