GENERAL INFO

Title: 000011666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 Cl 4 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: -2275.90174259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6892 -0.5934 0.0209 0.9097

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3167 -67.6523 -69.6711 -0.4532 0.0049 -0.0622

JOB |

Energies

Energy Value Units
SCF Done: -2275.90173825 Eh
Zero-point correction 0.009749 Eh
Thermal correction to Energy 0.017531 Eh
Thermal correction to Enthalpy 0.018476 Eh
Thermal correction to Gibbs Free Energy -0.024844 Eh
Sum of electronic and zero-point Energies -2275.891989 Eh
Sum of electronic and thermal Energies -2275.884207 Eh
Sum of electronic and thermal Enthalpies -2275.883263 Eh
Sum of electronic and thermal Free Energies -2275.926582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6966 0.5850 -0.0001 0.9097

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2323 -67.6532 -69.6729 0.5226 -0.0005 -0.0098

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