GENERAL INFO

Title: 000148406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 O 4 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: -1714.91033031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0004 -2.3468 2.3468

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1015 -143.8167 -141.9682 3.6835 0.0035 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1714.91033138 Eh
Zero-point correction 0.282612 Eh
Thermal correction to Energy 0.305360 Eh
Thermal correction to Enthalpy 0.306305 Eh
Thermal correction to Gibbs Free Energy 0.230299 Eh
Sum of electronic and zero-point Energies -1714.627720 Eh
Sum of electronic and thermal Energies -1714.604971 Eh
Sum of electronic and thermal Enthalpies -1714.604027 Eh
Sum of electronic and thermal Free Energies -1714.680032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0004 2.3468 2.3468

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0459 -143.8722 -141.3171 -3.3950 -0.0039 -0.0004

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