GENERAL INFO

Title: 000211726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14ClNOS2
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: -1888.87800438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1903 1.2973 0.1116 3.4458

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7182 -143.1332 -121.5018 2.1387 0.8308 -7.3028

JOB |

Energies

Energy Value Units
SCF Done: -1888.87799626 Eh
Zero-point correction 0.240863 Eh
Thermal correction to Energy 0.259296 Eh
Thermal correction to Enthalpy 0.260240 Eh
Thermal correction to Gibbs Free Energy 0.191097 Eh
Sum of electronic and zero-point Energies -1888.637133 Eh
Sum of electronic and thermal Energies -1888.618700 Eh
Sum of electronic and thermal Enthalpies -1888.617756 Eh
Sum of electronic and thermal Free Energies -1888.686900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1322 -1.4319 -0.1159 3.4459

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3028 -144.4895 -119.3600 3.9749 -0.3675 1.4668

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