GENERAL INFO

Title: 000120860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 Cl 1 N 2 O 2 S 2
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: -2059.55056969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0386 1.9338 4.8069 5.1814

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0018 -152.0248 -151.0777 -4.6867 -0.2852 -11.3265

JOB |

Energies

Energy Value Units
SCF Done: -2059.55055999 Eh
Zero-point correction 0.308332 Eh
Thermal correction to Energy 0.331469 Eh
Thermal correction to Enthalpy 0.332413 Eh
Thermal correction to Gibbs Free Energy 0.250621 Eh
Sum of electronic and zero-point Energies -2059.242228 Eh
Sum of electronic and thermal Energies -2059.219091 Eh
Sum of electronic and thermal Enthalpies -2059.218147 Eh
Sum of electronic and thermal Free Energies -2059.299939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0252 1.4851 4.9637 5.1812

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7258 -146.5336 -154.0778 -5.2443 -3.4498 -10.6416

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