GENERAL INFO

Title: 000250562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N4O2
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: -793.593977979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4755 -0.8198 -0.0001 3.5709

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1282 -100.4258 -100.5109 7.7819 0.0022 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -793.593989532 Eh
Zero-point correction 0.200242 Eh
Thermal correction to Energy 0.214511 Eh
Thermal correction to Enthalpy 0.215455 Eh
Thermal correction to Gibbs Free Energy 0.158422 Eh
Sum of electronic and zero-point Energies -793.393748 Eh
Sum of electronic and thermal Energies -793.379479 Eh
Sum of electronic and thermal Enthalpies -793.378535 Eh
Sum of electronic and thermal Free Energies -793.435568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4942 0.7356 -0.0001 3.5708

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5114 -100.0737 -100.5113 8.2695 -0.0021 0.0014

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