GENERAL INFO

Title: 000093843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -1246.26304224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0063 -7.2245 0.0011 7.2245

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1935 -156.6246 -127.5831 -0.0315 1.0403 0.0054

JOB |

Energies

Energy Value Units
SCF Done: -1246.26305415 Eh
Zero-point correction 0.350813 Eh
Thermal correction to Energy 0.372998 Eh
Thermal correction to Enthalpy 0.373942 Eh
Thermal correction to Gibbs Free Energy 0.297976 Eh
Sum of electronic and zero-point Energies -1245.912241 Eh
Sum of electronic and thermal Energies -1245.890056 Eh
Sum of electronic and thermal Enthalpies -1245.889112 Eh
Sum of electronic and thermal Free Energies -1245.965079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -7.2244 -0.0004 7.2244

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2191 -155.9882 -127.5568 0.0001 1.2999 -0.0026

Report data Creative Commons License
This HTML file Creative Commons License