GENERAL INFO

Title: 000006108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3865
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: -624.577632789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8009 -1.3757 0.0059 4.0422

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2177 -66.0897 -68.2917 7.8120 0.0203 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -624.577634746 Eh
Zero-point correction 0.113674 Eh
Thermal correction to Energy 0.123573 Eh
Thermal correction to Enthalpy 0.124517 Eh
Thermal correction to Gibbs Free Energy 0.077265 Eh
Sum of electronic and zero-point Energies -624.463961 Eh
Sum of electronic and thermal Energies -624.454061 Eh
Sum of electronic and thermal Enthalpies -624.453117 Eh
Sum of electronic and thermal Free Energies -624.500370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8191 -1.3243 0.0059 4.0422

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1230 -66.3430 -68.2917 7.9352 0.0195 -0.0019

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