GENERAL INFO

Title: 000077242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -700.661491999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4796 -0.0022 -1.3231 7.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1324 -85.5426 -81.4131 0.0119 6.3402 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -700.661491072 Eh
Zero-point correction 0.124675 Eh
Thermal correction to Energy 0.135817 Eh
Thermal correction to Enthalpy 0.136761 Eh
Thermal correction to Gibbs Free Energy 0.085721 Eh
Sum of electronic and zero-point Energies -700.536816 Eh
Sum of electronic and thermal Energies -700.525674 Eh
Sum of electronic and thermal Enthalpies -700.524730 Eh
Sum of electronic and thermal Free Energies -700.575770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4745 -0.0033 -1.3519 7.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7865 -85.5426 -81.4202 0.0363 -6.0875 -0.0140

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