GENERAL INFO

Title: 000014493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1111.14820767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 -0.0003 -0.0018 0.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5448 -79.3580 -76.2427 -1.4443 -10.9787 -3.5067

JOB |

Energies

Energy Value Units
SCF Done: -1111.14817113 Eh
Zero-point correction 0.239955 Eh
Thermal correction to Energy 0.254640 Eh
Thermal correction to Enthalpy 0.255585 Eh
Thermal correction to Gibbs Free Energy 0.195603 Eh
Sum of electronic and zero-point Energies -1110.908216 Eh
Sum of electronic and thermal Energies -1110.893531 Eh
Sum of electronic and thermal Enthalpies -1110.892587 Eh
Sum of electronic and thermal Free Energies -1110.952568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 0.0002 0.0018 0.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4798 -78.7788 -76.8859 -0.4032 11.2721 -3.4469

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