GENERAL INFO

Title: 000287559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18S2
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: -1453.66267500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7474 0.4760 0.4586 0.9978

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1131 -124.1179 -122.7877 7.1487 0.6620 4.5206

JOB |

Energies

Energy Value Units
SCF Done: -1453.66263675 Eh
Zero-point correction 0.299393 Eh
Thermal correction to Energy 0.316919 Eh
Thermal correction to Enthalpy 0.317863 Eh
Thermal correction to Gibbs Free Energy 0.252013 Eh
Sum of electronic and zero-point Energies -1453.363244 Eh
Sum of electronic and thermal Energies -1453.345718 Eh
Sum of electronic and thermal Enthalpies -1453.344773 Eh
Sum of electronic and thermal Free Energies -1453.410624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7817 0.4569 0.4198 0.9980

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3751 -124.6606 -123.3420 6.6759 0.4129 4.3439

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