GENERAL INFO

Title: 000103168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83825
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: -1415.61824622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1365 4.5858 -0.0578 4.7249

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8634 -122.7804 -120.1901 -0.4090 6.8668 0.4227

JOB |

Energies

Energy Value Units
SCF Done: -1415.61817361 Eh
Zero-point correction 0.288463 Eh
Thermal correction to Energy 0.307402 Eh
Thermal correction to Enthalpy 0.308346 Eh
Thermal correction to Gibbs Free Energy 0.237164 Eh
Sum of electronic and zero-point Energies -1415.329711 Eh
Sum of electronic and thermal Energies -1415.310772 Eh
Sum of electronic and thermal Enthalpies -1415.309828 Eh
Sum of electronic and thermal Free Energies -1415.381010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5733 4.4552 0.0879 4.7257

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5751 -120.6698 -120.3818 -0.3240 6.6256 -1.1771

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