GENERAL INFO

Title: 000018169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -624.536740469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5310 8.0578 -0.0012 8.2020

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2335 -62.4909 -68.2753 -0.3640 0.0019 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -624.536749678 Eh
Zero-point correction 0.111904 Eh
Thermal correction to Energy 0.121286 Eh
Thermal correction to Enthalpy 0.122230 Eh
Thermal correction to Gibbs Free Energy 0.076890 Eh
Sum of electronic and zero-point Energies -624.424845 Eh
Sum of electronic and thermal Energies -624.415463 Eh
Sum of electronic and thermal Enthalpies -624.414519 Eh
Sum of electronic and thermal Free Energies -624.459859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3494 8.0902 0.0012 8.2019

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1188 -62.2736 -68.2756 0.3000 0.0019 -0.0015

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