GENERAL INFO

Title: 000127668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 6 O 1
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: -867.110571721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0300 -4.6415 4.4527 12.7684

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3626 -87.4549 -101.3788 11.1707 -8.3666 8.0914

JOB |

Energies

Energy Value Units
SCF Done: -867.110544161 Eh
Zero-point correction 0.236364 Eh
Thermal correction to Energy 0.252892 Eh
Thermal correction to Enthalpy 0.253836 Eh
Thermal correction to Gibbs Free Energy 0.191352 Eh
Sum of electronic and zero-point Energies -866.874180 Eh
Sum of electronic and thermal Energies -866.857652 Eh
Sum of electronic and thermal Enthalpies -866.856708 Eh
Sum of electronic and thermal Free Energies -866.919192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9974 0.6662 -4.3195 12.7687

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9905 -85.0303 -103.1549 11.7634 -7.2227 0.9426

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