GENERAL INFO

Title: 000143582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -1262.18298703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1472 1.7693 -3.3625 5.6246

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8992 -100.4871 -99.3680 4.8263 -12.6945 3.2495

JOB |

Energies

Energy Value Units
SCF Done: -1262.18288521 Eh
Zero-point correction 0.244069 Eh
Thermal correction to Energy 0.260041 Eh
Thermal correction to Enthalpy 0.260985 Eh
Thermal correction to Gibbs Free Energy 0.199762 Eh
Sum of electronic and zero-point Energies -1261.938816 Eh
Sum of electronic and thermal Energies -1261.922844 Eh
Sum of electronic and thermal Enthalpies -1261.921900 Eh
Sum of electronic and thermal Free Energies -1261.983123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5123 3.2091 0.9937 5.6256

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7273 -96.2141 -99.4500 9.4022 2.5485 -2.7013

Report data Creative Commons License
This HTML file Creative Commons License