GENERAL INFO

Title: 000103160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83833
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: -1415.62211728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7536 -3.3539 -1.2127 3.6451

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6076 -120.4032 -120.5782 1.4517 -6.7802 -0.7557

JOB |

Energies

Energy Value Units
SCF Done: -1415.62208473 Eh
Zero-point correction 0.288243 Eh
Thermal correction to Energy 0.308352 Eh
Thermal correction to Enthalpy 0.309296 Eh
Thermal correction to Gibbs Free Energy 0.235412 Eh
Sum of electronic and zero-point Energies -1415.333842 Eh
Sum of electronic and thermal Energies -1415.313733 Eh
Sum of electronic and thermal Enthalpies -1415.312789 Eh
Sum of electronic and thermal Free Energies -1415.386673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6495 3.4169 1.0915 3.6453

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5196 -118.8446 -120.4409 -1.7867 6.5921 -0.3575

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