GENERAL INFO

Title: 000265037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8N2O3
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: -834.201017359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3242 1.4825 -0.0014 6.4957

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4394 -85.7105 -105.7175 3.9331 -0.0014 -0.0035

JOB |

Energies

Energy Value Units
SCF Done: -834.201014263 Eh
Zero-point correction 0.183614 Eh
Thermal correction to Energy 0.197221 Eh
Thermal correction to Enthalpy 0.198165 Eh
Thermal correction to Gibbs Free Energy 0.143023 Eh
Sum of electronic and zero-point Energies -834.017400 Eh
Sum of electronic and thermal Energies -834.003794 Eh
Sum of electronic and thermal Enthalpies -834.002849 Eh
Sum of electronic and thermal Free Energies -834.057991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3621 1.3107 0.0014 6.4957

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3542 -85.5828 -105.7176 -3.2194 -0.0016 0.0034

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