GENERAL INFO

Title: 000070498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 1 O 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: -1202.45046088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2179 -0.0006 0.1978 4.2225

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8617 -63.7679 -77.5771 0.0031 -1.8037 0.0278

JOB |

Energies

Energy Value Units
SCF Done: -1202.45045822 Eh
Zero-point correction 0.099387 Eh
Thermal correction to Energy 0.107666 Eh
Thermal correction to Enthalpy 0.108610 Eh
Thermal correction to Gibbs Free Energy 0.064323 Eh
Sum of electronic and zero-point Energies -1202.351071 Eh
Sum of electronic and thermal Energies -1202.342792 Eh
Sum of electronic and thermal Enthalpies -1202.341848 Eh
Sum of electronic and thermal Free Energies -1202.386136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2191 0.1711 -0.0002 4.2226

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8230 -77.6511 -63.7679 -1.2503 0.0024 0.0235

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