GENERAL INFO

Title: 000223826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10Cl4S
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: -2776.63384326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 2.2485 -3.2171 3.9250

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5580 -139.3969 -144.1927 0.0149 0.0074 -5.1759

JOB |

Energies

Energy Value Units
SCF Done: -2776.63386645 Eh
Zero-point correction 0.196255 Eh
Thermal correction to Energy 0.215213 Eh
Thermal correction to Enthalpy 0.216157 Eh
Thermal correction to Gibbs Free Energy 0.141660 Eh
Sum of electronic and zero-point Energies -2776.437611 Eh
Sum of electronic and thermal Energies -2776.418653 Eh
Sum of electronic and thermal Enthalpies -2776.417709 Eh
Sum of electronic and thermal Free Energies -2776.492207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -1.8205 3.4772 3.9250

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5601 -140.1846 -141.7099 -0.0143 -0.0042 -6.4711

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