GENERAL INFO

Title: 000087733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55697
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: -910.216442522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2346 2.1349 -0.0023 9.4781

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7367 -124.5118 -116.1649 10.4553 0.0032 -0.0065

JOB |

Energies

Energy Value Units
SCF Done: -910.216442771 Eh
Zero-point correction 0.261051 Eh
Thermal correction to Energy 0.279044 Eh
Thermal correction to Enthalpy 0.279988 Eh
Thermal correction to Gibbs Free Energy 0.215689 Eh
Sum of electronic and zero-point Energies -909.955391 Eh
Sum of electronic and thermal Energies -909.937399 Eh
Sum of electronic and thermal Enthalpies -909.936455 Eh
Sum of electronic and thermal Free Energies -910.000754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2326 2.1435 0.0023 9.4781

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0724 -124.5410 -116.1649 -10.3293 0.0051 0.0061

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