GENERAL INFO

Title: 000223715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N8
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: -863.218347577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5658 0.3362 -0.0492 1.6022

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7114 -105.2926 -112.4815 4.3120 -0.1167 -0.4119

JOB |

Energies

Energy Value Units
SCF Done: -863.218366777 Eh
Zero-point correction 0.237689 Eh
Thermal correction to Energy 0.254144 Eh
Thermal correction to Enthalpy 0.255088 Eh
Thermal correction to Gibbs Free Energy 0.193479 Eh
Sum of electronic and zero-point Energies -862.980678 Eh
Sum of electronic and thermal Energies -862.964223 Eh
Sum of electronic and thermal Enthalpies -862.963279 Eh
Sum of electronic and thermal Free Energies -863.024888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5624 0.3559 -0.0022 1.6025

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0973 -105.3969 -112.5060 -4.3566 -0.1109 -0.0721

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