GENERAL INFO

Title: 000081623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -1128.51175147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4072 0.6034 -1.7302 3.8687

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3582 -62.0777 -69.9249 0.1495 -0.5929 2.5271

JOB |

Energies

Energy Value Units
SCF Done: -1128.51175024 Eh
Zero-point correction 0.117892 Eh
Thermal correction to Energy 0.126939 Eh
Thermal correction to Enthalpy 0.127883 Eh
Thermal correction to Gibbs Free Energy 0.079745 Eh
Sum of electronic and zero-point Energies -1128.393858 Eh
Sum of electronic and thermal Energies -1128.384812 Eh
Sum of electronic and thermal Enthalpies -1128.383867 Eh
Sum of electronic and thermal Free Energies -1128.432005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3904 0.0694 -1.8617 3.8686

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3731 -61.3822 -70.4385 -0.2297 0.9025 0.5808

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