GENERAL INFO

Title: 000294646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18S2
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: -1111.15563348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0001 0.0001 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8591 -74.4714 -81.9315 -3.1354 -15.5853 1.4728

JOB |

Energies

Energy Value Units
SCF Done: -1111.15565191 Eh
Zero-point correction 0.243441 Eh
Thermal correction to Energy 0.258238 Eh
Thermal correction to Enthalpy 0.259182 Eh
Thermal correction to Gibbs Free Energy 0.198505 Eh
Sum of electronic and zero-point Energies -1110.912211 Eh
Sum of electronic and thermal Energies -1110.897414 Eh
Sum of electronic and thermal Enthalpies -1110.896470 Eh
Sum of electronic and thermal Free Energies -1110.957146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0001 -0.0001 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1841 -74.7373 -81.3397 5.1005 15.1536 0.1247

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