GENERAL INFO

Title: 000284373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17ClO2S
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: -1627.14402138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8430 0.7099 -1.8899 4.3410

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8933 -125.5943 -146.6763 -2.0606 -10.6141 -4.8865

JOB |

Energies

Energy Value Units
SCF Done: -1627.14405704 Eh
Zero-point correction 0.286765 Eh
Thermal correction to Energy 0.306992 Eh
Thermal correction to Enthalpy 0.307937 Eh
Thermal correction to Gibbs Free Energy 0.236079 Eh
Sum of electronic and zero-point Energies -1626.857293 Eh
Sum of electronic and thermal Energies -1626.837065 Eh
Sum of electronic and thermal Enthalpies -1626.836120 Eh
Sum of electronic and thermal Free Energies -1626.907978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7447 0.9981 -1.9567 4.3414

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6534 -141.2511 -130.5076 -10.2109 6.8860 10.0165

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