GENERAL INFO

Title: 000270036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N2O3
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: -835.407330329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7536 -5.1907 4.0301 7.5680

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9430 -94.8721 -103.6765 -18.0598 13.1997 -7.6237

JOB |

Energies

Energy Value Units
SCF Done: -835.407363299 Eh
Zero-point correction 0.203880 Eh
Thermal correction to Energy 0.218955 Eh
Thermal correction to Enthalpy 0.219899 Eh
Thermal correction to Gibbs Free Energy 0.159309 Eh
Sum of electronic and zero-point Energies -835.203483 Eh
Sum of electronic and thermal Energies -835.188408 Eh
Sum of electronic and thermal Enthalpies -835.187464 Eh
Sum of electronic and thermal Free Energies -835.248054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0597 6.3869 -0.0016 7.5680

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2056 -88.3022 -107.8857 -20.7873 0.0902 0.0711

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