GENERAL INFO

Title: 000219808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128602
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: -835.408895175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6399 0.7333 0.2179 7.6781

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6365 -99.8814 -99.3841 10.5314 -11.7369 -7.5378

JOB |

Energies

Energy Value Units
SCF Done: -835.408888619 Eh
Zero-point correction 0.203596 Eh
Thermal correction to Energy 0.218702 Eh
Thermal correction to Enthalpy 0.219646 Eh
Thermal correction to Gibbs Free Energy 0.159217 Eh
Sum of electronic and zero-point Energies -835.205293 Eh
Sum of electronic and thermal Energies -835.190187 Eh
Sum of electronic and thermal Enthalpies -835.189243 Eh
Sum of electronic and thermal Free Energies -835.249672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6455 0.4063 -0.5736 7.6777

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5071 -92.1829 -107.0859 -15.3846 -2.1229 1.5732

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