GENERAL INFO

Title: 000133126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 O 3 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: -1282.26276430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8996 -0.6005 0.2495 2.0078

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0369 -136.4363 -131.4856 3.7981 2.8578 -0.2515

JOB |

Energies

Energy Value Units
SCF Done: -1282.26279452 Eh
Zero-point correction 0.329673 Eh
Thermal correction to Energy 0.349785 Eh
Thermal correction to Enthalpy 0.350729 Eh
Thermal correction to Gibbs Free Energy 0.282377 Eh
Sum of electronic and zero-point Energies -1281.933122 Eh
Sum of electronic and thermal Energies -1281.913010 Eh
Sum of electronic and thermal Enthalpies -1281.912066 Eh
Sum of electronic and thermal Free Energies -1281.980418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9084 -0.5188 -0.3458 2.0076

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4494 -136.0158 -131.4134 -4.3166 2.6614 -0.3735

Report data Creative Commons License
This HTML file Creative Commons License