GENERAL INFO

Title: 000268564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9N3O2
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: -776.281582213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9105 0.0923 -0.0099 6.9112

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4151 -93.7470 -100.6679 2.6358 -0.2138 -0.3541

JOB |

Energies

Energy Value Units
SCF Done: -776.281580474 Eh
Zero-point correction 0.188252 Eh
Thermal correction to Energy 0.202121 Eh
Thermal correction to Enthalpy 0.203065 Eh
Thermal correction to Gibbs Free Energy 0.145250 Eh
Sum of electronic and zero-point Energies -776.093328 Eh
Sum of electronic and thermal Energies -776.079460 Eh
Sum of electronic and thermal Enthalpies -776.078516 Eh
Sum of electronic and thermal Free Energies -776.136330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9110 -0.0383 0.0012 6.9111

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2451 -93.6876 -100.6858 2.4493 0.0574 0.0033

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