GENERAL INFO

Title: 000282435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H9ClO4S
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: -1848.79884778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8106 -3.9472 -0.2022 7.8744

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4565 -153.5793 -158.8137 -12.1916 -2.2965 -0.2921

JOB |

Energies

Energy Value Units
SCF Done: -1848.79885290 Eh
Zero-point correction 0.220181 Eh
Thermal correction to Energy 0.239879 Eh
Thermal correction to Enthalpy 0.240823 Eh
Thermal correction to Gibbs Free Energy 0.170550 Eh
Sum of electronic and zero-point Energies -1848.578672 Eh
Sum of electronic and thermal Energies -1848.558974 Eh
Sum of electronic and thermal Enthalpies -1848.558030 Eh
Sum of electronic and thermal Free Energies -1848.628303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0146 3.5757 0.1344 7.8745

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6470 -151.5651 -158.7341 -9.2102 1.0034 -0.1392

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