GENERAL INFO

Title: 000220330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7ClO4S2
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: -1826.77213087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4094 -4.1036 -4.2419 6.3749

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3591 -101.1213 -108.2388 -6.6322 15.6354 -4.4928

JOB |

Energies

Energy Value Units
SCF Done: -1826.77210659 Eh
Zero-point correction 0.130128 Eh
Thermal correction to Energy 0.145950 Eh
Thermal correction to Enthalpy 0.146894 Eh
Thermal correction to Gibbs Free Energy 0.084502 Eh
Sum of electronic and zero-point Energies -1826.641978 Eh
Sum of electronic and thermal Energies -1826.626156 Eh
Sum of electronic and thermal Enthalpies -1826.625212 Eh
Sum of electronic and thermal Free Energies -1826.687605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2185 3.4787 4.8599 6.3751

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4238 -98.4927 -108.6433 6.2686 -14.0891 -3.8681

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