GENERAL INFO

Title: 000110307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 O 3 S 3
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: -2040.06185700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6399 4.3321 -0.3914 8.7914

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6692 -158.7672 -159.7176 -27.8672 14.7971 -1.4772

JOB |

Energies

Energy Value Units
SCF Done: -2040.06179627 Eh
Zero-point correction 0.323289 Eh
Thermal correction to Energy 0.348147 Eh
Thermal correction to Enthalpy 0.349091 Eh
Thermal correction to Gibbs Free Energy 0.265213 Eh
Sum of electronic and zero-point Energies -2039.738507 Eh
Sum of electronic and thermal Energies -2039.713649 Eh
Sum of electronic and thermal Enthalpies -2039.712705 Eh
Sum of electronic and thermal Free Energies -2039.796583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4844 -4.5411 0.8003 8.7908

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7474 -162.1188 -160.7468 -31.4317 -5.1832 1.4117

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