GENERAL INFO

Title: 000230074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13N7
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: -695.001465943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8248 2.7284 0.2002 3.2885

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1280 -85.6905 -90.0004 5.6060 -1.1717 -1.0600

JOB |

Energies

Energy Value Units
SCF Done: -695.001446372 Eh
Zero-point correction 0.222973 Eh
Thermal correction to Energy 0.236332 Eh
Thermal correction to Enthalpy 0.237277 Eh
Thermal correction to Gibbs Free Energy 0.183348 Eh
Sum of electronic and zero-point Energies -694.778473 Eh
Sum of electronic and thermal Energies -694.765114 Eh
Sum of electronic and thermal Enthalpies -694.764170 Eh
Sum of electronic and thermal Free Energies -694.818098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7022 2.7942 0.3301 3.2885

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6848 -85.8350 -90.0815 4.8360 -1.0868 -0.9027

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