GENERAL INFO

Title: 000091969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58758
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: -1415.61851138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1100 -3.5904 -0.7149 3.6626

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4498 -121.3446 -121.8449 0.4704 7.8810 0.0242

JOB |

Energies

Energy Value Units
SCF Done: -1415.61847366 Eh
Zero-point correction 0.288566 Eh
Thermal correction to Energy 0.307317 Eh
Thermal correction to Enthalpy 0.308261 Eh
Thermal correction to Gibbs Free Energy 0.239328 Eh
Sum of electronic and zero-point Energies -1415.329908 Eh
Sum of electronic and thermal Energies -1415.311157 Eh
Sum of electronic and thermal Enthalpies -1415.310213 Eh
Sum of electronic and thermal Free Energies -1415.379145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3210 3.6197 -0.4599 3.6628

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1037 -119.4260 -122.1318 0.2663 -7.5472 0.3100

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