GENERAL INFO

Title: 000103184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83827
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: -1415.62093932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5521 3.5979 -0.5612 3.6830

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5733 -121.3495 -121.6971 1.8053 7.7229 0.2584

JOB |

Energies

Energy Value Units
SCF Done: -1415.62088068 Eh
Zero-point correction 0.287587 Eh
Thermal correction to Energy 0.305449 Eh
Thermal correction to Enthalpy 0.306393 Eh
Thermal correction to Gibbs Free Energy 0.238400 Eh
Sum of electronic and zero-point Energies -1415.333293 Eh
Sum of electronic and thermal Energies -1415.315432 Eh
Sum of electronic and thermal Enthalpies -1415.314487 Eh
Sum of electronic and thermal Free Energies -1415.382480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6660 3.6039 0.3690 3.6835

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9378 -119.5251 -122.3580 -1.7735 6.8979 -0.1137

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