GENERAL INFO

Title: 000246210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClO2S
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: -1356.11293337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4789 -2.6405 0.0236 3.0266

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6563 -98.4528 -81.5079 12.0909 -0.0819 0.1415

JOB |

Energies

Energy Value Units
SCF Done: -1356.11294096 Eh
Zero-point correction 0.157994 Eh
Thermal correction to Energy 0.171860 Eh
Thermal correction to Enthalpy 0.172804 Eh
Thermal correction to Gibbs Free Energy 0.113216 Eh
Sum of electronic and zero-point Energies -1355.954947 Eh
Sum of electronic and thermal Energies -1355.941081 Eh
Sum of electronic and thermal Enthalpies -1355.940137 Eh
Sum of electronic and thermal Free Energies -1355.999725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3595 2.7042 -0.0120 3.0267

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1858 -97.3753 -81.5074 -13.1355 0.0330 0.0614

Report data Creative Commons License
This HTML file Creative Commons License