GENERAL INFO

Title: 000186601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 N 4 O 3
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: -944.837748877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4827 -3.5585 1.1336 4.4846

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6421 -102.1257 -115.9049 9.1468 1.1275 -1.5424

JOB |

Energies

Energy Value Units
SCF Done: -944.837747481 Eh
Zero-point correction 0.216003 Eh
Thermal correction to Energy 0.232117 Eh
Thermal correction to Enthalpy 0.233061 Eh
Thermal correction to Gibbs Free Energy 0.169738 Eh
Sum of electronic and zero-point Energies -944.621744 Eh
Sum of electronic and thermal Energies -944.605631 Eh
Sum of electronic and thermal Enthalpies -944.604687 Eh
Sum of electronic and thermal Free Energies -944.668009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4418 3.5434 1.2621 4.4845

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5776 -102.0946 -115.8973 9.2745 -0.6388 1.6479

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