GENERAL INFO

Title: 000234678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21ClO3S
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: -1780.87983624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1597 1.6072 1.3554 2.1085

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1170 -152.1963 -147.9692 -4.8819 0.0532 -2.7965

JOB |

Energies

Energy Value Units
SCF Done: -1780.87977935 Eh
Zero-point correction 0.344287 Eh
Thermal correction to Energy 0.369356 Eh
Thermal correction to Enthalpy 0.370300 Eh
Thermal correction to Gibbs Free Energy 0.285750 Eh
Sum of electronic and zero-point Energies -1780.535493 Eh
Sum of electronic and thermal Energies -1780.510424 Eh
Sum of electronic and thermal Enthalpies -1780.509479 Eh
Sum of electronic and thermal Free Energies -1780.594029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1659 -0.8580 1.9184 2.1080

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9437 -149.3918 -150.7862 -3.1370 2.9800 3.2513

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