GENERAL INFO

Title: 000080985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 4 O 2
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: -910.079071342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1267 -0.1212 -0.0721 13.1275

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6952 -104.5390 -120.3314 -0.0040 -0.1883 0.3277

JOB |

Energies

Energy Value Units
SCF Done: -910.079066996 Eh
Zero-point correction 0.259139 Eh
Thermal correction to Energy 0.277703 Eh
Thermal correction to Enthalpy 0.278648 Eh
Thermal correction to Gibbs Free Energy 0.210883 Eh
Sum of electronic and zero-point Energies -909.819928 Eh
Sum of electronic and thermal Energies -909.801364 Eh
Sum of electronic and thermal Enthalpies -909.800419 Eh
Sum of electronic and thermal Free Energies -909.868184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1232 -0.3328 -0.0030 13.1274

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2653 -104.5346 -120.3400 0.1872 -0.0199 0.0005

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