GENERAL INFO

Title: 000260207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16S2
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: -1338.27431900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4654 1.8423 2.0923 2.8264

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5020 -111.9590 -107.7312 -7.5300 3.2375 2.4689

JOB |

Energies

Energy Value Units
SCF Done: -1338.27430164 Eh
Zero-point correction 0.260491 Eh
Thermal correction to Energy 0.274021 Eh
Thermal correction to Enthalpy 0.274965 Eh
Thermal correction to Gibbs Free Energy 0.219571 Eh
Sum of electronic and zero-point Energies -1338.013810 Eh
Sum of electronic and thermal Energies -1338.000281 Eh
Sum of electronic and thermal Enthalpies -1337.999337 Eh
Sum of electronic and thermal Free Energies -1338.054731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3907 -0.9796 -2.6220 2.8262

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0003 -112.5704 -106.0246 8.6428 -0.4179 0.4525

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