GENERAL INFO

Title: 000075479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 O 1 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: -1052.31274021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8061 4.3874 0.0125 4.7446

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4877 -110.7292 -104.7182 -5.4581 -0.0010 -0.0148

JOB |

Energies

Energy Value Units
SCF Done: -1052.31274109 Eh
Zero-point correction 0.243634 Eh
Thermal correction to Energy 0.259399 Eh
Thermal correction to Enthalpy 0.260343 Eh
Thermal correction to Gibbs Free Energy 0.195772 Eh
Sum of electronic and zero-point Energies -1052.069107 Eh
Sum of electronic and thermal Energies -1052.053342 Eh
Sum of electronic and thermal Enthalpies -1052.052398 Eh
Sum of electronic and thermal Free Energies -1052.116969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8377 -4.3742 -0.0036 4.7446

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1450 -110.5431 -104.7183 5.6097 -0.0057 -0.0017

Report data Creative Commons License
This HTML file Creative Commons License