GENERAL INFO

Title: 000291159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17ClO3S
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: -1740.30300611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1546 2.4230 2.2345 3.2997

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9223 -147.9824 -146.2101 -10.1636 -7.9507 -6.6058

JOB |

Energies

Energy Value Units
SCF Done: -1740.30295524 Eh
Zero-point correction 0.293776 Eh
Thermal correction to Energy 0.316683 Eh
Thermal correction to Enthalpy 0.317628 Eh
Thermal correction to Gibbs Free Energy 0.234111 Eh
Sum of electronic and zero-point Energies -1740.009179 Eh
Sum of electronic and thermal Energies -1739.986272 Eh
Sum of electronic and thermal Enthalpies -1739.985328 Eh
Sum of electronic and thermal Free Energies -1740.068845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1061 -1.8252 -2.7473 3.3000

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4476 -145.0834 -149.2218 6.8112 8.3418 -6.4123

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