GENERAL INFO

Title: 000244206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7ClOS2
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: -1753.82339943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0024 -4.9931 0.2062 5.8299

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1773 -106.4402 -113.4730 1.7207 -0.5355 -0.6978

JOB |

Energies

Energy Value Units
SCF Done: -1753.82339887 Eh
Zero-point correction 0.144309 Eh
Thermal correction to Energy 0.158414 Eh
Thermal correction to Enthalpy 0.159358 Eh
Thermal correction to Gibbs Free Energy 0.100295 Eh
Sum of electronic and zero-point Energies -1753.679090 Eh
Sum of electronic and thermal Energies -1753.664985 Eh
Sum of electronic and thermal Enthalpies -1753.664041 Eh
Sum of electronic and thermal Free Energies -1753.723104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9322 5.0388 0.0020 5.8299

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8305 -104.9615 -113.5389 -0.8272 0.0159 -0.0089

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