GENERAL INFO

Title: 000226442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2O3
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: -797.495355012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7154 -5.0337 -2.9823 5.8944

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9673 -89.5346 -103.0222 -24.0956 -14.5684 1.4020

JOB |

Energies

Energy Value Units
SCF Done: -797.495359220 Eh
Zero-point correction 0.200943 Eh
Thermal correction to Energy 0.215551 Eh
Thermal correction to Enthalpy 0.216496 Eh
Thermal correction to Gibbs Free Energy 0.156769 Eh
Sum of electronic and zero-point Energies -797.294417 Eh
Sum of electronic and thermal Energies -797.279808 Eh
Sum of electronic and thermal Enthalpies -797.278864 Eh
Sum of electronic and thermal Free Energies -797.338590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1050 -5.4579 -1.9321 5.8942

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2835 -83.7252 -104.3029 -25.3572 -7.8429 -2.4332

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