GENERAL INFO

Title: 000227097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7FN2O6S
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1518.48728482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1903 0.0927 2.3208 2.6098

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5339 -129.6183 -148.2094 24.7710 -10.9802 -8.5948

JOB |

Energies

Energy Value Units
SCF Done: -1518.48727385 Eh
Zero-point correction 0.178531 Eh
Thermal correction to Energy 0.198136 Eh
Thermal correction to Enthalpy 0.199080 Eh
Thermal correction to Gibbs Free Energy 0.126843 Eh
Sum of electronic and zero-point Energies -1518.308743 Eh
Sum of electronic and thermal Energies -1518.289138 Eh
Sum of electronic and thermal Enthalpies -1518.288194 Eh
Sum of electronic and thermal Free Energies -1518.360431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1773 0.1387 -2.3252 2.6099

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5670 -130.0158 -147.3681 -24.5361 -11.4654 9.0076

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