GENERAL INFO

Title: 000298576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19ClO2S
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: -1552.31234308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2260 -1.9689 -2.3615 3.7959

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7159 -119.2184 -123.2923 0.9138 -3.4056 -10.3426

JOB |

Energies

Energy Value Units
SCF Done: -1552.31239543 Eh
Zero-point correction 0.299397 Eh
Thermal correction to Energy 0.317662 Eh
Thermal correction to Enthalpy 0.318606 Eh
Thermal correction to Gibbs Free Energy 0.253506 Eh
Sum of electronic and zero-point Energies -1552.012999 Eh
Sum of electronic and thermal Energies -1551.994733 Eh
Sum of electronic and thermal Enthalpies -1551.993789 Eh
Sum of electronic and thermal Free Energies -1552.058890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1912 -0.2509 -3.0897 3.7961

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4341 -112.5724 -132.7446 4.4840 -1.6865 1.0558

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