GENERAL INFO

Title: 000052416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: -1166.71475562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1183 -0.5095 -0.1350 0.5402

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3116 -117.9730 -122.3958 -0.3541 -3.8426 -8.9840

JOB |

Energies

Energy Value Units
SCF Done: -1166.71469434 Eh
Zero-point correction 0.274041 Eh
Thermal correction to Energy 0.292019 Eh
Thermal correction to Enthalpy 0.292963 Eh
Thermal correction to Gibbs Free Energy 0.226657 Eh
Sum of electronic and zero-point Energies -1166.440654 Eh
Sum of electronic and thermal Energies -1166.422675 Eh
Sum of electronic and thermal Enthalpies -1166.421731 Eh
Sum of electronic and thermal Free Energies -1166.488038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2971 0.4502 0.0208 0.5399

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0199 -118.2250 -118.0471 6.6695 7.5651 -6.7699

Report data Creative Commons License
This HTML file Creative Commons License