GENERAL INFO

Title: 000074915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: -1189.66348197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -2.7648 0.0066 2.7648

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6973 -100.3432 -94.1638 0.0051 0.8343 0.0167

JOB |

Energies

Energy Value Units
SCF Done: -1189.66348120 Eh
Zero-point correction 0.299289 Eh
Thermal correction to Energy 0.317081 Eh
Thermal correction to Enthalpy 0.318025 Eh
Thermal correction to Gibbs Free Energy 0.246746 Eh
Sum of electronic and zero-point Energies -1189.364192 Eh
Sum of electronic and thermal Energies -1189.346400 Eh
Sum of electronic and thermal Enthalpies -1189.345456 Eh
Sum of electronic and thermal Free Energies -1189.416736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.7648 0.0000 2.7648

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7008 -99.0792 -94.1603 -0.0002 -0.8643 0.0002

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