GENERAL INFO

Title: 000265799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15ClO3S
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: -1472.76493983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3523 -2.4600 -0.5065 9.6837

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1785 -110.4006 -105.0919 -1.2298 -0.8166 4.3289

JOB |

Energies

Energy Value Units
SCF Done: -1472.76482419 Eh
Zero-point correction 0.234477 Eh
Thermal correction to Energy 0.250895 Eh
Thermal correction to Enthalpy 0.251839 Eh
Thermal correction to Gibbs Free Energy 0.190315 Eh
Sum of electronic and zero-point Energies -1472.530347 Eh
Sum of electronic and thermal Energies -1472.513929 Eh
Sum of electronic and thermal Enthalpies -1472.512985 Eh
Sum of electronic and thermal Free Energies -1472.574509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0162 3.4489 0.7690 9.6839

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5963 -113.2083 -103.4655 1.6723 0.6309 2.5852

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