GENERAL INFO

Title: 000083463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 N 2 O 4
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: -795.208524812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7520 4.0636 -1.5748 4.6970

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1745 -82.0478 -93.3894 1.9121 3.5160 -6.5206

JOB |

Energies

Energy Value Units
SCF Done: -795.208514788 Eh
Zero-point correction 0.168358 Eh
Thermal correction to Energy 0.182278 Eh
Thermal correction to Enthalpy 0.183222 Eh
Thermal correction to Gibbs Free Energy 0.127589 Eh
Sum of electronic and zero-point Energies -795.040157 Eh
Sum of electronic and thermal Energies -795.026237 Eh
Sum of electronic and thermal Enthalpies -795.025293 Eh
Sum of electronic and thermal Free Energies -795.080926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8180 -4.0604 1.5067 4.6970

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2222 -81.7538 -93.6676 -1.8894 -3.5061 -6.2522

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