GENERAL INFO

Title: 000143564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -1183.69127996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5049 -0.0292 0.9069 1.0384

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4342 -85.2423 -90.3447 -0.0218 0.2072 0.1636

JOB |

Energies

Energy Value Units
SCF Done: -1183.69135782 Eh
Zero-point correction 0.190282 Eh
Thermal correction to Energy 0.202353 Eh
Thermal correction to Enthalpy 0.203297 Eh
Thermal correction to Gibbs Free Energy 0.152508 Eh
Sum of electronic and zero-point Energies -1183.501076 Eh
Sum of electronic and thermal Energies -1183.489005 Eh
Sum of electronic and thermal Enthalpies -1183.488061 Eh
Sum of electronic and thermal Free Energies -1183.538850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3950 0.0016 0.9619 1.0399

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9090 -85.2359 -89.9397 -0.0092 -1.9520 -0.0068

Report data Creative Commons License
This HTML file Creative Commons License