GENERAL INFO

Title: 000090893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 Cl 4 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: -2466.27566722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -3.6333 -1.7966 4.0532

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2159 -100.5152 -87.6892 -0.0013 -0.0011 6.4791

JOB |

Energies

Energy Value Units
SCF Done: -2466.27569597 Eh
Zero-point correction 0.049664 Eh
Thermal correction to Energy 0.062082 Eh
Thermal correction to Enthalpy 0.063026 Eh
Thermal correction to Gibbs Free Energy 0.007073 Eh
Sum of electronic and zero-point Energies -2466.226032 Eh
Sum of electronic and thermal Energies -2466.213614 Eh
Sum of electronic and thermal Enthalpies -2466.212669 Eh
Sum of electronic and thermal Free Energies -2466.268623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 3.7623 1.5074 4.0530

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2154 -99.7319 -88.2238 0.0005 0.0008 8.0256

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