GENERAL INFO

Title: 000004593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -832.629172336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2990 -5.0320 -0.1555 6.6202

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7462 -104.8326 -103.3989 -20.9522 14.2319 -5.4001

JOB |

Energies

Energy Value Units
SCF Done: -832.629153693 Eh
Zero-point correction 0.212812 Eh
Thermal correction to Energy 0.228261 Eh
Thermal correction to Enthalpy 0.229206 Eh
Thermal correction to Gibbs Free Energy 0.169269 Eh
Sum of electronic and zero-point Energies -832.416342 Eh
Sum of electronic and thermal Energies -832.400892 Eh
Sum of electronic and thermal Enthalpies -832.399948 Eh
Sum of electronic and thermal Free Energies -832.459885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0982 -4.7239 -2.1714 6.6201

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7356 -102.6268 -107.5271 -26.6317 3.0363 -5.6777

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