GENERAL INFO

Title: 000211722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10ClNOS2
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: -1810.37383501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3629 -1.5184 -1.1170 1.9196

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8676 -130.9817 -111.3303 2.5522 -1.3657 -5.5452

JOB |

Energies

Energy Value Units
SCF Done: -1810.37388158 Eh
Zero-point correction 0.185142 Eh
Thermal correction to Energy 0.200776 Eh
Thermal correction to Enthalpy 0.201721 Eh
Thermal correction to Gibbs Free Energy 0.139814 Eh
Sum of electronic and zero-point Energies -1810.188739 Eh
Sum of electronic and thermal Energies -1810.173105 Eh
Sum of electronic and thermal Enthalpies -1810.172161 Eh
Sum of electronic and thermal Free Energies -1810.234068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3768 -1.0863 -1.5370 1.9195

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8574 -125.3372 -115.8597 3.2630 -0.8033 -9.8641

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