GENERAL INFO

Title: 000248360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150607
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: -1356.13381375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3441 0.8157 0.7711 2.5990

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9967 -80.1395 -97.5162 4.0102 1.9112 4.8662

JOB |

Energies

Energy Value Units
SCF Done: -1356.13377717 Eh
Zero-point correction 0.159278 Eh
Thermal correction to Energy 0.172523 Eh
Thermal correction to Enthalpy 0.173467 Eh
Thermal correction to Gibbs Free Energy 0.115650 Eh
Sum of electronic and zero-point Energies -1355.974499 Eh
Sum of electronic and thermal Energies -1355.961254 Eh
Sum of electronic and thermal Enthalpies -1355.960310 Eh
Sum of electronic and thermal Free Energies -1356.018128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4401 0.6685 0.5943 2.5988

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6960 -80.0361 -96.9675 2.8333 2.1181 5.6291

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