GENERAL INFO

Title: 000228832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8N4O3
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: -981.766140249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0171 -1.0653 0.0009 9.0798

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6647 -136.4808 -121.8211 -21.9969 0.0031 0.0060

JOB |

Energies

Energy Value Units
SCF Done: -981.766125325 Eh
Zero-point correction 0.201263 Eh
Thermal correction to Energy 0.216874 Eh
Thermal correction to Enthalpy 0.217818 Eh
Thermal correction to Gibbs Free Energy 0.158552 Eh
Sum of electronic and zero-point Energies -981.564862 Eh
Sum of electronic and thermal Energies -981.549251 Eh
Sum of electronic and thermal Enthalpies -981.548307 Eh
Sum of electronic and thermal Free Energies -981.607573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0266 0.9813 0.0000 9.0798

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9394 -136.0985 -121.8207 -22.9344 0.0020 -0.0008

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