GENERAL INFO

Title: 000282162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12Cl2O3S
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: -1816.76605057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4028 0.4243 0.1373 6.4184

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4708 -95.7880 -103.5662 -3.5529 0.2146 0.4274

JOB |

Energies

Energy Value Units
SCF Done: -1816.76600984 Eh
Zero-point correction 0.185589 Eh
Thermal correction to Energy 0.200869 Eh
Thermal correction to Enthalpy 0.201813 Eh
Thermal correction to Gibbs Free Energy 0.142271 Eh
Sum of electronic and zero-point Energies -1816.580421 Eh
Sum of electronic and thermal Energies -1816.565141 Eh
Sum of electronic and thermal Enthalpies -1816.564197 Eh
Sum of electronic and thermal Free Energies -1816.623739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3895 -0.4366 0.4249 6.4184

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4094 -95.7041 -103.4100 -1.9652 -0.5677 1.1055

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