GENERAL INFO

Title: 000069830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 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: -1051.20304195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2121 -0.6830 -1.9277 3.0126

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8284 -52.6579 -57.3978 0.6064 -6.8022 1.0693

JOB |

Energies

Energy Value Units
SCF Done: -1051.20304391 Eh
Zero-point correction 0.084237 Eh
Thermal correction to Energy 0.091040 Eh
Thermal correction to Enthalpy 0.091984 Eh
Thermal correction to Gibbs Free Energy 0.051794 Eh
Sum of electronic and zero-point Energies -1051.118807 Eh
Sum of electronic and thermal Energies -1051.112004 Eh
Sum of electronic and thermal Enthalpies -1051.111060 Eh
Sum of electronic and thermal Free Energies -1051.151250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4159 1.1418 1.3908 3.0124

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2799 -51.5890 -56.2321 0.3633 5.9093 0.4135

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