GENERAL INFO

Title: 000278474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2O3
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: -798.577319120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5734 -1.7762 -0.0259 2.3730

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0030 -99.2368 -95.7070 1.3409 10.5897 -6.3001

JOB |

Energies

Energy Value Units
SCF Done: -798.577359427 Eh
Zero-point correction 0.215511 Eh
Thermal correction to Energy 0.232902 Eh
Thermal correction to Enthalpy 0.233846 Eh
Thermal correction to Gibbs Free Energy 0.171651 Eh
Sum of electronic and zero-point Energies -798.361849 Eh
Sum of electronic and thermal Energies -798.344458 Eh
Sum of electronic and thermal Enthalpies -798.343514 Eh
Sum of electronic and thermal Free Energies -798.405708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5559 1.7696 0.2807 2.3730

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3656 -97.5445 -97.1767 0.2277 -10.4120 -6.5107

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