GENERAL INFO

Title: 000123567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -975.260832736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2242 -0.0940 0.8244 0.8595

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3323 -82.0882 -96.8594 0.9853 -0.2844 -5.1325

JOB |

Energies

Energy Value Units
SCF Done: -975.260830533 Eh
Zero-point correction 0.222332 Eh
Thermal correction to Energy 0.237831 Eh
Thermal correction to Enthalpy 0.238775 Eh
Thermal correction to Gibbs Free Energy 0.177740 Eh
Sum of electronic and zero-point Energies -975.038498 Eh
Sum of electronic and thermal Energies -975.023000 Eh
Sum of electronic and thermal Enthalpies -975.022055 Eh
Sum of electronic and thermal Free Energies -975.083091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2775 0.0379 0.8128 0.8597

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0501 -83.9002 -94.9778 1.0580 -0.0559 -6.8461

Report data Creative Commons License
This HTML file Creative Commons License