GENERAL INFO

Title: 000268565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N8O2
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: -1088.46857080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2772 -0.3779 2.7215 7.7786

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0769 -132.7889 -160.9966 -2.7582 -0.9967 7.0651

JOB |

Energies

Energy Value Units
SCF Done: -1088.46859319 Eh
Zero-point correction 0.230297 Eh
Thermal correction to Energy 0.248696 Eh
Thermal correction to Enthalpy 0.249641 Eh
Thermal correction to Gibbs Free Energy 0.181167 Eh
Sum of electronic and zero-point Energies -1088.238296 Eh
Sum of electronic and thermal Energies -1088.219897 Eh
Sum of electronic and thermal Enthalpies -1088.218953 Eh
Sum of electronic and thermal Free Energies -1088.287426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1671 -3.0102 0.2846 7.7788

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0219 -161.4231 -131.3512 3.5976 -1.2413 1.7700

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