GENERAL INFO

Title: 000227071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12Cl4S
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: -2663.60030817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8220 -0.3524 -0.3172 1.8827

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9703 -136.5320 -130.1466 0.1160 -6.3490 0.1815

JOB |

Energies

Energy Value Units
SCF Done: -2663.60028383 Eh
Zero-point correction 0.200893 Eh
Thermal correction to Energy 0.218712 Eh
Thermal correction to Enthalpy 0.219656 Eh
Thermal correction to Gibbs Free Energy 0.151079 Eh
Sum of electronic and zero-point Energies -2663.399391 Eh
Sum of electronic and thermal Energies -2663.381572 Eh
Sum of electronic and thermal Enthalpies -2663.380628 Eh
Sum of electronic and thermal Free Energies -2663.449205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8545 0.2363 -0.2232 1.8828

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5742 -136.4731 -129.5695 -0.6636 6.1558 -0.8891

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