GENERAL INFO

Title: 000265189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O2S
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: -1205.96869603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1690 -0.0042 -3.4513 3.4554

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2351 -108.9931 -137.6475 -0.0536 -0.6512 -0.0061

JOB |

Energies

Energy Value Units
SCF Done: -1205.96876613 Eh
Zero-point correction 0.301104 Eh
Thermal correction to Energy 0.321552 Eh
Thermal correction to Enthalpy 0.322496 Eh
Thermal correction to Gibbs Free Energy 0.250005 Eh
Sum of electronic and zero-point Energies -1205.667662 Eh
Sum of electronic and thermal Energies -1205.647214 Eh
Sum of electronic and thermal Enthalpies -1205.646270 Eh
Sum of electronic and thermal Free Energies -1205.718761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3608 -0.0024 -3.4361 3.4550

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1916 -108.9935 -136.5233 -0.0718 0.3667 -0.0014

Report data Creative Commons License
This HTML file Creative Commons License