GENERAL INFO

Title: 000255683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClOS
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: -1280.99210329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0140 -2.2440 0.0510 4.5989

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9853 -84.3182 -86.9862 -6.3562 3.6438 0.0524

JOB |

Energies

Energy Value Units
SCF Done: -1280.99205444 Eh
Zero-point correction 0.156115 Eh
Thermal correction to Energy 0.168203 Eh
Thermal correction to Enthalpy 0.169147 Eh
Thermal correction to Gibbs Free Energy 0.114551 Eh
Sum of electronic and zero-point Energies -1280.835940 Eh
Sum of electronic and thermal Energies -1280.823851 Eh
Sum of electronic and thermal Enthalpies -1280.822907 Eh
Sum of electronic and thermal Free Energies -1280.877503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2690 -1.5897 0.6298 4.5987

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9274 -82.4942 -86.7453 5.1825 2.2959 -0.1719

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