GENERAL INFO

Title: 000081773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 S 5
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: -2305.13707049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0035 -3.5099 2.2555 4.1722

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1543 -120.6440 -122.9491 -0.0151 0.0043 0.7093

JOB |

Energies

Energy Value Units
SCF Done: -2305.13705536 Eh
Zero-point correction 0.245217 Eh
Thermal correction to Energy 0.265798 Eh
Thermal correction to Enthalpy 0.266742 Eh
Thermal correction to Gibbs Free Energy 0.193418 Eh
Sum of electronic and zero-point Energies -2304.891838 Eh
Sum of electronic and thermal Energies -2304.871258 Eh
Sum of electronic and thermal Enthalpies -2304.870314 Eh
Sum of electronic and thermal Free Energies -2304.943637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 3.6517 2.0192 4.1728

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1514 -118.3810 -122.2459 0.0015 0.0010 0.3413

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