GENERAL INFO

Title: 000130550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -737.712862335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5138 -8.1367 1.3657 8.2665

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3272 -71.0898 -79.4157 3.1777 2.9187 -1.6085

JOB |

Energies

Energy Value Units
SCF Done: -737.712862319 Eh
Zero-point correction 0.120247 Eh
Thermal correction to Energy 0.132799 Eh
Thermal correction to Enthalpy 0.133743 Eh
Thermal correction to Gibbs Free Energy 0.079422 Eh
Sum of electronic and zero-point Energies -737.592615 Eh
Sum of electronic and thermal Energies -737.580063 Eh
Sum of electronic and thermal Enthalpies -737.579119 Eh
Sum of electronic and thermal Free Energies -737.633440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6259 8.1416 1.2877 8.2665

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1956 -70.8825 -79.5321 3.5906 -3.2115 1.5120

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