GENERAL INFO

Title: 000254853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10Cl4O6S2
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: -3701.16884288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0077 -1.8539 0.0277 1.8542

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6937 -193.0640 -221.0754 0.2254 12.9439 -0.3977

JOB |

Energies

Energy Value Units
SCF Done: -3701.16881984 Eh
Zero-point correction 0.224976 Eh
Thermal correction to Energy 0.254676 Eh
Thermal correction to Enthalpy 0.255620 Eh
Thermal correction to Gibbs Free Energy 0.159601 Eh
Sum of electronic and zero-point Energies -3700.943844 Eh
Sum of electronic and thermal Energies -3700.914144 Eh
Sum of electronic and thermal Enthalpies -3700.913199 Eh
Sum of electronic and thermal Free Energies -3701.009219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0067 -0.0053 1.8545 1.8546

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8881 -220.8889 -192.5911 -13.2115 0.0273 -0.0204

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