GENERAL INFO

Title: 000147873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80576
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: -795.795392524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7188 -1.6605 -0.2305 1.8240

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0267 -91.5529 -110.7622 -4.6923 0.8787 2.6971

JOB |

Energies

Energy Value Units
SCF Done: -795.795391933 Eh
Zero-point correction 0.231282 Eh
Thermal correction to Energy 0.246433 Eh
Thermal correction to Enthalpy 0.247378 Eh
Thermal correction to Gibbs Free Energy 0.190069 Eh
Sum of electronic and zero-point Energies -795.564110 Eh
Sum of electronic and thermal Energies -795.548959 Eh
Sum of electronic and thermal Enthalpies -795.548014 Eh
Sum of electronic and thermal Free Energies -795.605322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6819 1.6916 0.0109 1.8239

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9772 -91.2684 -111.1685 -3.8622 -0.0587 0.0191

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