GENERAL INFO

Title: 000064792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 N 1 O 5 S 1
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: -1289.05044814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5459 1.8515 1.3351 5.0868

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7131 -129.7825 -123.8863 -5.3763 -4.9819 -2.5865

JOB |

Energies

Energy Value Units
SCF Done: -1289.05040727 Eh
Zero-point correction 0.167512 Eh
Thermal correction to Energy 0.183909 Eh
Thermal correction to Enthalpy 0.184853 Eh
Thermal correction to Gibbs Free Energy 0.122182 Eh
Sum of electronic and zero-point Energies -1288.882895 Eh
Sum of electronic and thermal Energies -1288.866499 Eh
Sum of electronic and thermal Enthalpies -1288.865554 Eh
Sum of electronic and thermal Free Energies -1288.928225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6335 -1.9806 -0.6938 5.0866

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2158 -131.5385 -123.1068 4.0212 2.0114 -1.2484

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