GENERAL INFO

Title: 000247086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151212
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: -798.669968596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0399 1.4362 0.9182 1.9968

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5115 -110.0449 -101.3746 -6.2448 1.5165 -4.0301

JOB |

Energies

Energy Value Units
SCF Done: -798.669957646 Eh
Zero-point correction 0.221999 Eh
Thermal correction to Energy 0.237388 Eh
Thermal correction to Enthalpy 0.238332 Eh
Thermal correction to Gibbs Free Energy 0.176748 Eh
Sum of electronic and zero-point Energies -798.447958 Eh
Sum of electronic and thermal Energies -798.432570 Eh
Sum of electronic and thermal Enthalpies -798.431626 Eh
Sum of electronic and thermal Free Energies -798.493209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9989 -1.4755 -0.9008 1.9966

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6086 -110.0282 -101.2959 6.5416 -1.5305 -3.7671

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