GENERAL INFO

Title: 000027823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 4 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: -795.668678566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5686 -2.7671 -0.0207 3.7756

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3078 -92.8813 -108.7954 -16.1427 -0.4858 0.9665

JOB |

Energies

Energy Value Units
SCF Done: -795.668661129 Eh
Zero-point correction 0.226886 Eh
Thermal correction to Energy 0.242572 Eh
Thermal correction to Enthalpy 0.243516 Eh
Thermal correction to Gibbs Free Energy 0.181515 Eh
Sum of electronic and zero-point Energies -795.441775 Eh
Sum of electronic and thermal Energies -795.426089 Eh
Sum of electronic and thermal Enthalpies -795.425145 Eh
Sum of electronic and thermal Free Energies -795.487146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5886 2.7481 0.0439 3.7756

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9021 -92.6969 -108.8414 15.7637 0.2173 -0.0807

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