GENERAL INFO

Title: 000103182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 S 2
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: -1415.62154543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0565 3.9393 -0.9753 4.0586

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7573 -122.5224 -121.6689 -2.6331 -7.3976 0.2927

JOB |

Energies

Energy Value Units
SCF Done: -1415.62154105 Eh
Zero-point correction 0.288089 Eh
Thermal correction to Energy 0.308382 Eh
Thermal correction to Enthalpy 0.309326 Eh
Thermal correction to Gibbs Free Energy 0.233922 Eh
Sum of electronic and zero-point Energies -1415.333452 Eh
Sum of electronic and thermal Energies -1415.313159 Eh
Sum of electronic and thermal Enthalpies -1415.312215 Eh
Sum of electronic and thermal Free Energies -1415.387620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0030 4.0175 0.5773 4.0588

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1120 -120.6272 -122.1632 1.5884 -6.8732 0.2806

Report data Creative Commons License
This HTML file Creative Commons License