GENERAL INFO

Title: 000103185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1415.62140916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9809 -3.4092 -0.6008 3.9884

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8187 -121.4780 -120.5982 0.4161 -7.0206 1.3410

JOB |

Energies

Energy Value Units
SCF Done: -1415.62142071 Eh
Zero-point correction 0.288710 Eh
Thermal correction to Energy 0.308336 Eh
Thermal correction to Enthalpy 0.309280 Eh
Thermal correction to Gibbs Free Energy 0.238326 Eh
Sum of electronic and zero-point Energies -1415.332711 Eh
Sum of electronic and thermal Energies -1415.313085 Eh
Sum of electronic and thermal Enthalpies -1415.312141 Eh
Sum of electronic and thermal Free Energies -1415.383094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0710 3.3979 -0.2654 3.9881

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5048 -119.3166 -120.9987 0.0757 6.7060 -1.8978

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