GENERAL INFO

Title: 000251901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154677
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: -798.557706444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1004 4.3107 -1.7575 4.6563

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6255 -92.6779 -100.1234 18.0923 -6.0667 -1.8677

JOB |

Energies

Energy Value Units
SCF Done: -798.557701715 Eh
Zero-point correction 0.220413 Eh
Thermal correction to Energy 0.234828 Eh
Thermal correction to Enthalpy 0.235772 Eh
Thermal correction to Gibbs Free Energy 0.177222 Eh
Sum of electronic and zero-point Energies -798.337288 Eh
Sum of electronic and thermal Energies -798.322874 Eh
Sum of electronic and thermal Enthalpies -798.321930 Eh
Sum of electronic and thermal Free Energies -798.380480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0620 4.6557 0.0001 4.6561

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2476 -92.8048 -100.4262 18.6991 0.2381 0.0158

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