GENERAL INFO

Title: 000078886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 Cl 1 N 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: -1183.81122681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1619 -1.4206 1.5590 4.6658

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3497 -71.2080 -76.7660 1.1024 -3.0417 1.8905

JOB |

Energies

Energy Value Units
SCF Done: -1183.81120967 Eh
Zero-point correction 0.133629 Eh
Thermal correction to Energy 0.144373 Eh
Thermal correction to Enthalpy 0.145318 Eh
Thermal correction to Gibbs Free Energy 0.096883 Eh
Sum of electronic and zero-point Energies -1183.677581 Eh
Sum of electronic and thermal Energies -1183.666836 Eh
Sum of electronic and thermal Enthalpies -1183.665892 Eh
Sum of electronic and thermal Free Energies -1183.714327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2112 -0.6671 1.8942 4.6655

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0872 -70.5822 -77.3967 0.7727 -2.6059 -0.1263

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