GENERAL INFO

Title: 000226111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12N4O3
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: -717.771837221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1781 0.6790 1.2285 2.5912

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2985 -87.5364 -89.8778 -2.7021 -5.3598 0.6714

JOB |

Energies

Energy Value Units
SCF Done: -717.771861302 Eh
Zero-point correction 0.203379 Eh
Thermal correction to Energy 0.217990 Eh
Thermal correction to Enthalpy 0.218934 Eh
Thermal correction to Gibbs Free Energy 0.162458 Eh
Sum of electronic and zero-point Energies -717.568482 Eh
Sum of electronic and thermal Energies -717.553871 Eh
Sum of electronic and thermal Enthalpies -717.552927 Eh
Sum of electronic and thermal Free Energies -717.609403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0180 -1.6261 -0.0051 2.5916

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6358 -85.3296 -88.2058 7.2981 0.0165 0.0069

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