GENERAL INFO

Title: 000146575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -870.905322944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5027 1.8507 -2.4774 3.9782

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9243 -97.7526 -111.0675 -8.7573 15.4628 -1.9869

JOB |

Energies

Energy Value Units
SCF Done: -870.905343008 Eh
Zero-point correction 0.233106 Eh
Thermal correction to Energy 0.249710 Eh
Thermal correction to Enthalpy 0.250654 Eh
Thermal correction to Gibbs Free Energy 0.187089 Eh
Sum of electronic and zero-point Energies -870.672237 Eh
Sum of electronic and thermal Energies -870.655633 Eh
Sum of electronic and thermal Enthalpies -870.654689 Eh
Sum of electronic and thermal Free Energies -870.718254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5640 2.5480 1.6610 3.9781

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9694 -97.4917 -111.2068 13.0012 11.7639 -2.4362

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