GENERAL INFO

Title: 000133638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Cl 1 N 2 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: -1503.56641555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2818 -1.7938 0.1303 2.2086

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0324 -110.1526 -110.3007 27.4790 0.4226 -4.9137

JOB |

Energies

Energy Value Units
SCF Done: -1503.56639627 Eh
Zero-point correction 0.176828 Eh
Thermal correction to Energy 0.191613 Eh
Thermal correction to Enthalpy 0.192557 Eh
Thermal correction to Gibbs Free Energy 0.132022 Eh
Sum of electronic and zero-point Energies -1503.389568 Eh
Sum of electronic and thermal Energies -1503.374784 Eh
Sum of electronic and thermal Enthalpies -1503.373839 Eh
Sum of electronic and thermal Free Energies -1503.434374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3595 1.7403 0.0108 2.2083

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1605 -106.3298 -110.9661 27.7059 -2.9830 4.8204

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