GENERAL INFO

Title: 000143164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 Cl 1 N 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: -1301.55602476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4062 1.6010 1.7105 4.1342

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7408 -86.5164 -94.2759 3.1265 3.5527 0.4158

JOB |

Energies

Energy Value Units
SCF Done: -1301.55596192 Eh
Zero-point correction 0.214459 Eh
Thermal correction to Energy 0.229102 Eh
Thermal correction to Enthalpy 0.230046 Eh
Thermal correction to Gibbs Free Energy 0.171413 Eh
Sum of electronic and zero-point Energies -1301.341503 Eh
Sum of electronic and thermal Energies -1301.326860 Eh
Sum of electronic and thermal Enthalpies -1301.325916 Eh
Sum of electronic and thermal Free Energies -1301.384549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4169 2.0094 -1.1737 4.1341

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1007 -85.9580 -94.3829 -3.3338 3.8050 1.0453

Report data Creative Commons License
This HTML file Creative Commons License