GENERAL INFO

Title: 000298256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7Cl3O11S3
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: -3632.43711559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4854 3.0434 -3.2385 4.6858

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5054 -181.0084 -184.1285 1.8884 3.8268 -6.3495

JOB |

Energies

Energy Value Units
SCF Done: -3632.43696399 Eh
Zero-point correction 0.155339 Eh
Thermal correction to Energy 0.182336 Eh
Thermal correction to Enthalpy 0.183281 Eh
Thermal correction to Gibbs Free Energy 0.091584 Eh
Sum of electronic and zero-point Energies -3632.281625 Eh
Sum of electronic and thermal Energies -3632.254628 Eh
Sum of electronic and thermal Enthalpies -3632.253683 Eh
Sum of electronic and thermal Free Energies -3632.345380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7988 0.6060 4.5774 4.6859

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2995 -200.1808 -177.8391 -2.5451 -4.4709 -2.2653

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