GENERAL INFO

Title: 000257590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8Cl2O4S3
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: -2875.61099599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6781 -5.8310 0.9143 6.1361

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3609 -175.9441 -164.0850 -7.1690 2.6947 2.0766

JOB |

Energies

Energy Value Units
SCF Done: -2875.61100039 Eh
Zero-point correction 0.173487 Eh
Thermal correction to Energy 0.195731 Eh
Thermal correction to Enthalpy 0.196675 Eh
Thermal correction to Gibbs Free Energy 0.117182 Eh
Sum of electronic and zero-point Energies -2875.437514 Eh
Sum of electronic and thermal Energies -2875.415270 Eh
Sum of electronic and thermal Enthalpies -2875.414325 Eh
Sum of electronic and thermal Free Energies -2875.493818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9154 5.5445 -1.7975 6.1353

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9256 -174.5045 -165.1489 -8.5961 2.5926 3.7928

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