GENERAL INFO

Title: 000287788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180785
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: -798.703960090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0126 -2.3547 -0.7820 4.7177

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1679 -96.7362 -114.0651 1.8543 9.8288 5.7379

JOB |

Energies

Energy Value Units
SCF Done: -798.703980727 Eh
Zero-point correction 0.224857 Eh
Thermal correction to Energy 0.238948 Eh
Thermal correction to Enthalpy 0.239892 Eh
Thermal correction to Gibbs Free Energy 0.183842 Eh
Sum of electronic and zero-point Energies -798.479123 Eh
Sum of electronic and thermal Energies -798.465033 Eh
Sum of electronic and thermal Enthalpies -798.464089 Eh
Sum of electronic and thermal Free Energies -798.520139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9923 2.4226 -0.6700 4.7176

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9295 -96.3218 -114.6068 2.3200 -9.4478 -5.2351

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