GENERAL INFO

Title: 000211725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125782
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: -1888.87746184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9157 -2.4421 0.5595 3.8442

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0405 -137.2508 -128.2845 -6.6273 4.7178 -9.9260

JOB |

Energies

Energy Value Units
SCF Done: -1888.87746613 Eh
Zero-point correction 0.240845 Eh
Thermal correction to Energy 0.259306 Eh
Thermal correction to Enthalpy 0.260250 Eh
Thermal correction to Gibbs Free Energy 0.190828 Eh
Sum of electronic and zero-point Energies -1888.636621 Eh
Sum of electronic and thermal Energies -1888.618160 Eh
Sum of electronic and thermal Enthalpies -1888.617216 Eh
Sum of electronic and thermal Free Energies -1888.686638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9802 -2.3736 0.5153 3.8446

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0165 -137.2128 -126.0911 -4.4942 5.5835 -9.7864

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