GENERAL INFO

Title: 000071751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 O 2 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: -1285.65214944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5495 5.9164 -1.7497 6.1941

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6752 -136.9838 -142.0961 6.3372 -6.2888 2.1261

JOB |

Energies

Energy Value Units
SCF Done: -1285.65214518 Eh
Zero-point correction 0.378671 Eh
Thermal correction to Energy 0.402073 Eh
Thermal correction to Enthalpy 0.403017 Eh
Thermal correction to Gibbs Free Energy 0.326910 Eh
Sum of electronic and zero-point Energies -1285.273474 Eh
Sum of electronic and thermal Energies -1285.250072 Eh
Sum of electronic and thermal Enthalpies -1285.249128 Eh
Sum of electronic and thermal Free Energies -1285.325235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7790 5.8816 1.7806 6.1944

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7519 -136.0369 -142.5025 -5.9984 -5.8176 -1.9799

Report data Creative Commons License
This HTML file Creative Commons License