GENERAL INFO

Title: 000233470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20OS
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: -1093.94635579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0128 -3.0593 -0.8264 3.7541

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0246 -117.3914 -107.3021 2.1316 -4.6094 0.6235

JOB |

Energies

Energy Value Units
SCF Done: -1093.94624944 Eh
Zero-point correction 0.319790 Eh
Thermal correction to Energy 0.335369 Eh
Thermal correction to Enthalpy 0.336313 Eh
Thermal correction to Gibbs Free Energy 0.273009 Eh
Sum of electronic and zero-point Energies -1093.626459 Eh
Sum of electronic and thermal Energies -1093.610880 Eh
Sum of electronic and thermal Enthalpies -1093.609936 Eh
Sum of electronic and thermal Free Energies -1093.673241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0264 2.7783 1.5070 3.7545

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9214 -116.7145 -107.4774 -3.3907 3.8350 -1.5933

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