GENERAL INFO

Title: 000245664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11Cl2NO2S2
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: -2231.70015264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9504 -0.0087 -5.2239 5.9995

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8635 -122.2056 -122.8031 -16.2374 0.8827 -11.7529

JOB |

Energies

Energy Value Units
SCF Done: -2231.70009174 Eh
Zero-point correction 0.181821 Eh
Thermal correction to Energy 0.199182 Eh
Thermal correction to Enthalpy 0.200126 Eh
Thermal correction to Gibbs Free Energy 0.133291 Eh
Sum of electronic and zero-point Energies -2231.518271 Eh
Sum of electronic and thermal Energies -2231.500910 Eh
Sum of electronic and thermal Enthalpies -2231.499966 Eh
Sum of electronic and thermal Free Energies -2231.566801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2072 1.4344 -4.8630 5.9994

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2616 -133.6238 -116.2837 -11.2733 -7.1497 8.9435

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