GENERAL INFO

Title: 000116592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89829
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: -1415.62024953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3666 -3.7977 -0.9917 3.9421

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0457 -121.1971 -119.0302 -0.9033 6.9503 -0.5743

JOB |

Energies

Energy Value Units
SCF Done: -1415.62022947 Eh
Zero-point correction 0.288637 Eh
Thermal correction to Energy 0.308286 Eh
Thermal correction to Enthalpy 0.309231 Eh
Thermal correction to Gibbs Free Energy 0.238457 Eh
Sum of electronic and zero-point Energies -1415.331593 Eh
Sum of electronic and thermal Energies -1415.311943 Eh
Sum of electronic and thermal Enthalpies -1415.310999 Eh
Sum of electronic and thermal Free Energies -1415.381772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1534 3.8552 0.8080 3.9420

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5700 -119.1900 -119.4346 1.0041 -6.7270 -0.3424

Report data Creative Commons License
This HTML file Creative Commons License