GENERAL INFO

Title: 000009077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 N 2 O 3
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: -758.058217373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3323 -2.1820 -0.0054 4.8508

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8170 -94.2629 -85.0986 -16.7413 -0.0371 -0.0081

JOB |

Energies

Energy Value Units
SCF Done: -758.058217726 Eh
Zero-point correction 0.169108 Eh
Thermal correction to Energy 0.181650 Eh
Thermal correction to Enthalpy 0.182595 Eh
Thermal correction to Gibbs Free Energy 0.128235 Eh
Sum of electronic and zero-point Energies -757.889109 Eh
Sum of electronic and thermal Energies -757.876567 Eh
Sum of electronic and thermal Enthalpies -757.875623 Eh
Sum of electronic and thermal Free Energies -757.929983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3176 2.2110 -0.0061 4.8508

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6042 -94.3538 -85.0988 16.4669 -0.0489 0.0404

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