GENERAL INFO

Title: 000025801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 Cl 1 N 1 O 2 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: -1333.95133413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6055 -2.5553 -4.3882 7.5636

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7986 -85.4642 -87.6980 7.6620 -13.9211 -1.0866

JOB |

Energies

Energy Value Units
SCF Done: -1333.95134268 Eh
Zero-point correction 0.140023 Eh
Thermal correction to Energy 0.152882 Eh
Thermal correction to Enthalpy 0.153827 Eh
Thermal correction to Gibbs Free Energy 0.100319 Eh
Sum of electronic and zero-point Energies -1333.811320 Eh
Sum of electronic and thermal Energies -1333.798460 Eh
Sum of electronic and thermal Enthalpies -1333.797516 Eh
Sum of electronic and thermal Free Energies -1333.851024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2531 3.0907 4.4787 7.5636

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2922 -82.5984 -88.2001 -9.1612 13.7491 -1.5518

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