GENERAL INFO

Title: 000091744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 Cl 1 N 1 O 2 S 1
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: -1530.32742204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5266 4.6168 -1.4791 4.8765

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1114 -136.6570 -109.3059 -1.8144 -10.4031 0.9898

JOB |

Energies

Energy Value Units
SCF Done: -1530.32739367 Eh
Zero-point correction 0.278857 Eh
Thermal correction to Energy 0.299286 Eh
Thermal correction to Enthalpy 0.300230 Eh
Thermal correction to Gibbs Free Energy 0.227516 Eh
Sum of electronic and zero-point Energies -1530.048537 Eh
Sum of electronic and thermal Energies -1530.028107 Eh
Sum of electronic and thermal Enthalpies -1530.027163 Eh
Sum of electronic and thermal Free Energies -1530.099877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0609 -4.5659 -1.3428 4.8761

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8448 -135.8952 -108.0745 1.7528 10.7424 0.2433

Report data Creative Commons License
This HTML file Creative Commons License