GENERAL INFO

Title: 000298584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11ClOS
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: -1282.10396382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0928 2.0328 1.4492 2.7252

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3250 -94.6545 -84.5709 0.9093 0.3427 -5.1910

JOB |

Energies

Energy Value Units
SCF Done: -1282.10395259 Eh
Zero-point correction 0.175028 Eh
Thermal correction to Energy 0.188119 Eh
Thermal correction to Enthalpy 0.189063 Eh
Thermal correction to Gibbs Free Energy 0.135131 Eh
Sum of electronic and zero-point Energies -1281.928924 Eh
Sum of electronic and thermal Energies -1281.915833 Eh
Sum of electronic and thermal Enthalpies -1281.914889 Eh
Sum of electronic and thermal Free Energies -1281.968821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9081 2.1318 1.4342 2.7251

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6750 -94.8231 -84.5254 -2.1543 -0.4323 -5.3630

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