GENERAL INFO

Title: 000244547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13ClO4S2
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: -1830.37991394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9961 1.0649 -0.4577 1.5283

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8781 -130.2677 -113.1589 -4.0398 -3.2703 0.2865

JOB |

Energies

Energy Value Units
SCF Done: -1830.37989125 Eh
Zero-point correction 0.196298 Eh
Thermal correction to Energy 0.214148 Eh
Thermal correction to Enthalpy 0.215092 Eh
Thermal correction to Gibbs Free Energy 0.150332 Eh
Sum of electronic and zero-point Energies -1830.183593 Eh
Sum of electronic and thermal Energies -1830.165743 Eh
Sum of electronic and thermal Enthalpies -1830.164799 Eh
Sum of electronic and thermal Free Energies -1830.229560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9719 -1.0684 -0.4998 1.5284

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2566 -130.1473 -113.3186 -4.6684 2.6524 -0.3503

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