GENERAL INFO

Title: 000298949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8N2O3
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: -758.098518336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0130 -2.0428 0.0728 4.5036

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1553 -95.4719 -91.2892 19.7500 1.8014 -1.0127

JOB |

Energies

Energy Value Units
SCF Done: -758.098514911 Eh
Zero-point correction 0.169814 Eh
Thermal correction to Energy 0.183627 Eh
Thermal correction to Enthalpy 0.184572 Eh
Thermal correction to Gibbs Free Energy 0.127990 Eh
Sum of electronic and zero-point Energies -757.928701 Eh
Sum of electronic and thermal Energies -757.914888 Eh
Sum of electronic and thermal Enthalpies -757.913943 Eh
Sum of electronic and thermal Free Energies -757.970525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0832 -1.8911 -0.1897 4.5038

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8011 -97.2162 -91.1421 -20.2231 -0.5957 0.2311

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