GENERAL INFO

Title: 000258203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H19ClOS
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: -1286.94870436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7534 -2.4664 -1.4009 3.9530

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4146 -88.1906 -97.7496 -9.1219 -10.0251 -2.2953

JOB |

Energies

Energy Value Units
SCF Done: -1286.94865512 Eh
Zero-point correction 0.265901 Eh
Thermal correction to Energy 0.282311 Eh
Thermal correction to Enthalpy 0.283255 Eh
Thermal correction to Gibbs Free Energy 0.218566 Eh
Sum of electronic and zero-point Energies -1286.682754 Eh
Sum of electronic and thermal Energies -1286.666344 Eh
Sum of electronic and thermal Enthalpies -1286.665400 Eh
Sum of electronic and thermal Free Energies -1286.730089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8752 1.8804 1.9557 3.9531

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9775 -96.5693 -87.6607 -11.2886 -5.0436 1.2013

Report data Creative Commons License
This HTML file Creative Commons License