GENERAL INFO

Title: 000143659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 O 1 S 1
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: -1132.00232539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6807 -1.1220 0.9945 2.2523

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3316 -106.8535 -116.7852 -3.6910 -0.8570 0.5079

JOB |

Energies

Energy Value Units
SCF Done: -1132.00228867 Eh
Zero-point correction 0.323671 Eh
Thermal correction to Energy 0.342109 Eh
Thermal correction to Enthalpy 0.343054 Eh
Thermal correction to Gibbs Free Energy 0.273151 Eh
Sum of electronic and zero-point Energies -1131.678618 Eh
Sum of electronic and thermal Energies -1131.660179 Eh
Sum of electronic and thermal Enthalpies -1131.659235 Eh
Sum of electronic and thermal Free Energies -1131.729138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4768 1.2184 -1.1851 2.2516

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5753 -108.0929 -116.8177 5.9391 -0.1687 0.4318

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