GENERAL INFO

Title: 000190492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 Cl 1 N 1 O 1 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: -1452.81246008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4279 -0.1230 1.5230 1.5868

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0187 -107.0387 -113.9971 -5.0630 -1.0129 2.4906

JOB |

Energies

Energy Value Units
SCF Done: -1452.81244971 Eh
Zero-point correction 0.232497 Eh
Thermal correction to Energy 0.249394 Eh
Thermal correction to Enthalpy 0.250338 Eh
Thermal correction to Gibbs Free Energy 0.185555 Eh
Sum of electronic and zero-point Energies -1452.579952 Eh
Sum of electronic and thermal Energies -1452.563056 Eh
Sum of electronic and thermal Enthalpies -1452.562112 Eh
Sum of electronic and thermal Free Energies -1452.626895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2295 -1.4119 0.6877 1.5872

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1621 -109.8778 -110.1502 -5.8486 -1.0551 3.7564

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