GENERAL INFO

Title: 000015062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 4 O 2
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -679.926529737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8063 -2.5640 -0.9875 3.9274

Quadrupole moment

XX YY ZZ XY XZ YZ
60.3833 -53.4374 -68.3937 0.0507 -6.0696 -2.5719

JOB |

Energies

Energy Value Units
SCF Done: -679.926539774 Eh
Zero-point correction 0.201316 Eh
Thermal correction to Energy 0.216676 Eh
Thermal correction to Enthalpy 0.217620 Eh
Thermal correction to Gibbs Free Energy 0.155343 Eh
Sum of electronic and zero-point Energies -679.725223 Eh
Sum of electronic and thermal Energies -679.709863 Eh
Sum of electronic and thermal Enthalpies -679.708919 Eh
Sum of electronic and thermal Free Energies -679.771197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2752 0.9556 -1.1788 3.6097

Quadrupole moment

XX YY ZZ XY XZ YZ
60.6375 -54.3224 -68.0117 -3.2040 5.3775 3.4472

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