GENERAL INFO

Title: 000118702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 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: -1207.02033303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5266 1.5092 1.6129 2.2708

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8357 -79.0642 -83.7464 -1.8225 -0.7907 -1.7823

JOB |

Energies

Energy Value Units
SCF Done: -1207.02035661 Eh
Zero-point correction 0.173212 Eh
Thermal correction to Energy 0.185245 Eh
Thermal correction to Enthalpy 0.186189 Eh
Thermal correction to Gibbs Free Energy 0.132002 Eh
Sum of electronic and zero-point Energies -1206.847145 Eh
Sum of electronic and thermal Energies -1206.835112 Eh
Sum of electronic and thermal Enthalpies -1206.834168 Eh
Sum of electronic and thermal Free Energies -1206.888355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5667 -0.9568 1.9801 2.2709

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4616 -78.3223 -84.1542 -1.5450 1.6656 -0.0648

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