GENERAL INFO

Title: 000111766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 2 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: -1993.78185871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5021 -4.7838 -0.1153 12.4577

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0745 -140.9485 -141.1633 11.9281 0.6299 -2.0908

JOB |

Energies

Energy Value Units
SCF Done: -1993.78184141 Eh
Zero-point correction 0.247892 Eh
Thermal correction to Energy 0.268858 Eh
Thermal correction to Enthalpy 0.269802 Eh
Thermal correction to Gibbs Free Energy 0.195814 Eh
Sum of electronic and zero-point Energies -1993.533950 Eh
Sum of electronic and thermal Energies -1993.512983 Eh
Sum of electronic and thermal Enthalpies -1993.512039 Eh
Sum of electronic and thermal Free Energies -1993.586027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9785 3.4166 -0.1359 12.4570

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6335 -137.8162 -141.3011 12.9726 -2.5285 2.0899

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