GENERAL INFO

Title: 000081150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 N 1 O 5
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: -890.012916025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4675 2.0688 -0.0002 3.2200

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4436 -94.0850 -99.8364 5.5858 -0.0032 -0.0098

JOB |

Energies

Energy Value Units
SCF Done: -890.012887953 Eh
Zero-point correction 0.147254 Eh
Thermal correction to Energy 0.159590 Eh
Thermal correction to Enthalpy 0.160534 Eh
Thermal correction to Gibbs Free Energy 0.108165 Eh
Sum of electronic and zero-point Energies -889.865634 Eh
Sum of electronic and thermal Energies -889.853298 Eh
Sum of electronic and thermal Enthalpies -889.852354 Eh
Sum of electronic and thermal Free Energies -889.904723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4293 2.1134 -0.0004 3.2200

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4051 -94.2535 -99.8360 -6.5313 -0.0007 0.0084

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