GENERAL INFO

Title: 000227823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N2O3
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: -759.295437894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7529 -6.5987 -0.0259 6.6416

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0719 -106.1555 -95.9108 5.4406 2.4178 0.6231

JOB |

Energies

Energy Value Units
SCF Done: -759.295410101 Eh
Zero-point correction 0.192539 Eh
Thermal correction to Energy 0.206604 Eh
Thermal correction to Enthalpy 0.207548 Eh
Thermal correction to Gibbs Free Energy 0.151494 Eh
Sum of electronic and zero-point Energies -759.102871 Eh
Sum of electronic and thermal Energies -759.088806 Eh
Sum of electronic and thermal Enthalpies -759.087862 Eh
Sum of electronic and thermal Free Energies -759.143916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9659 -6.5704 0.0910 6.6417

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3392 -106.0404 -95.8864 -6.1866 2.5369 -0.5464

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