GENERAL INFO

Title: 000018501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 Cl 2 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: -1471.30758040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.4391 -0.0002 1.4391

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5743 -56.5475 -63.8004 0.0003 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1471.30758040 Eh
Zero-point correction 0.046468 Eh
Thermal correction to Energy 0.053204 Eh
Thermal correction to Enthalpy 0.054149 Eh
Thermal correction to Gibbs Free Energy 0.014190 Eh
Sum of electronic and zero-point Energies -1471.261112 Eh
Sum of electronic and thermal Energies -1471.254376 Eh
Sum of electronic and thermal Enthalpies -1471.253432 Eh
Sum of electronic and thermal Free Energies -1471.293391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.4391 -0.0002 1.4391

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5743 -55.7779 -63.8004 0.0000 0.0000 0.0000

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