GENERAL INFO

Title: 000299245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4ClNO3S
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: -1406.74964754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4926 -0.0013 -0.7769 1.6827

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4164 -80.5916 -90.9186 0.0044 1.2075 -0.0069

JOB |

Energies

Energy Value Units
SCF Done: -1406.74966109 Eh
Zero-point correction 0.100462 Eh
Thermal correction to Energy 0.111367 Eh
Thermal correction to Enthalpy 0.112311 Eh
Thermal correction to Gibbs Free Energy 0.061314 Eh
Sum of electronic and zero-point Energies -1406.649199 Eh
Sum of electronic and thermal Energies -1406.638294 Eh
Sum of electronic and thermal Enthalpies -1406.637350 Eh
Sum of electronic and thermal Free Energies -1406.688347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4710 0.0073 -0.8174 1.6829

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0829 -80.5926 -90.8062 0.0226 -2.2693 0.0817

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