GENERAL INFO

Title: 000092681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 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: -1385.71361051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1948 2.8952 -0.3355 3.1500

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0383 -85.1304 -87.4997 -3.6144 0.6877 -0.2644

JOB |

Energies

Energy Value Units
SCF Done: -1385.71358821 Eh
Zero-point correction 0.091048 Eh
Thermal correction to Energy 0.102643 Eh
Thermal correction to Enthalpy 0.103587 Eh
Thermal correction to Gibbs Free Energy 0.050368 Eh
Sum of electronic and zero-point Energies -1385.622541 Eh
Sum of electronic and thermal Energies -1385.610945 Eh
Sum of electronic and thermal Enthalpies -1385.610001 Eh
Sum of electronic and thermal Free Energies -1385.663220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7450 3.0610 0.0031 3.1503

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1725 -87.1401 -87.5246 8.8401 0.0128 -0.0020

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