GENERAL INFO

Title: 000116572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93513
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: -1415.62149529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 5.0246 0.0005 5.0246

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7657 -122.1109 -124.8603 0.0019 -6.7278 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1415.62149573 Eh
Zero-point correction 0.288778 Eh
Thermal correction to Energy 0.308382 Eh
Thermal correction to Enthalpy 0.309326 Eh
Thermal correction to Gibbs Free Energy 0.238448 Eh
Sum of electronic and zero-point Energies -1415.332717 Eh
Sum of electronic and thermal Energies -1415.313113 Eh
Sum of electronic and thermal Enthalpies -1415.312169 Eh
Sum of electronic and thermal Free Energies -1415.383047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 5.0246 -0.0001 5.0246

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7761 -119.6998 -124.8499 0.0001 -6.7448 0.0004

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