GENERAL INFO

Title: 000230687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2O7
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: -1099.06412074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2452 0.0502 -0.0824 7.2458

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6853 -133.1765 -123.8981 -3.3011 6.4374 -5.8955

JOB |

Energies

Energy Value Units
SCF Done: -1099.06415820 Eh
Zero-point correction 0.233860 Eh
Thermal correction to Energy 0.254593 Eh
Thermal correction to Enthalpy 0.255537 Eh
Thermal correction to Gibbs Free Energy 0.181537 Eh
Sum of electronic and zero-point Energies -1098.830298 Eh
Sum of electronic and thermal Energies -1098.809566 Eh
Sum of electronic and thermal Enthalpies -1098.808621 Eh
Sum of electronic and thermal Free Energies -1098.882622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2435 -0.0894 -0.1442 7.2455

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4418 -132.6074 -123.9012 -3.5496 -7.1448 6.4546

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