GENERAL INFO

Title: 000242875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145702
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: -793.647942211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6858 -1.1433 -0.0023 7.7704

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1327 -111.1855 -92.3868 2.3314 0.0081 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -793.647942102 Eh
Zero-point correction 0.200745 Eh
Thermal correction to Energy 0.215163 Eh
Thermal correction to Enthalpy 0.216108 Eh
Thermal correction to Gibbs Free Energy 0.157711 Eh
Sum of electronic and zero-point Energies -793.447197 Eh
Sum of electronic and thermal Energies -793.432779 Eh
Sum of electronic and thermal Enthalpies -793.431835 Eh
Sum of electronic and thermal Free Energies -793.490232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6723 -1.2306 -0.0025 7.7704

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4068 -111.2457 -92.3867 2.2220 0.0085 -0.0044

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