GENERAL INFO

Title: 000146119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 N 1 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: -586.565782087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8594 -1.6230 0.1631 2.4735

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8081 -62.6430 -63.6534 8.1861 -0.5959 -0.0329

JOB |

Energies

Energy Value Units
SCF Done: -586.565786792 Eh
Zero-point correction 0.107503 Eh
Thermal correction to Energy 0.116705 Eh
Thermal correction to Enthalpy 0.117650 Eh
Thermal correction to Gibbs Free Energy 0.072879 Eh
Sum of electronic and zero-point Energies -586.458284 Eh
Sum of electronic and thermal Energies -586.449081 Eh
Sum of electronic and thermal Enthalpies -586.448137 Eh
Sum of electronic and thermal Free Energies -586.492907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9763 1.4875 -0.0014 2.4736

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7357 -63.6911 -63.6494 8.4930 0.0026 0.0321

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