GENERAL INFO

Title: 000256811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8ClNO2S
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: -1333.93141564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7432 -1.9765 2.9611 4.4945

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1193 -84.8841 -87.7710 5.6228 13.2175 1.3805

JOB |

Energies

Energy Value Units
SCF Done: -1333.93140986 Eh
Zero-point correction 0.138581 Eh
Thermal correction to Energy 0.151762 Eh
Thermal correction to Enthalpy 0.152706 Eh
Thermal correction to Gibbs Free Energy 0.098148 Eh
Sum of electronic and zero-point Energies -1333.792829 Eh
Sum of electronic and thermal Energies -1333.779648 Eh
Sum of electronic and thermal Enthalpies -1333.778704 Eh
Sum of electronic and thermal Free Energies -1333.833262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4549 2.2090 3.0484 4.4944

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5789 -82.8456 -88.7161 6.4382 -12.9271 -1.9430

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