GENERAL INFO

Title: 000220304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18O7S2
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: -1941.25925151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5599 3.0967 -1.7027 4.3637

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9559 -160.0766 -156.6811 -1.7157 37.2222 -2.9017

JOB |

Energies

Energy Value Units
SCF Done: -1941.25917443 Eh
Zero-point correction 0.314507 Eh
Thermal correction to Energy 0.340617 Eh
Thermal correction to Enthalpy 0.341562 Eh
Thermal correction to Gibbs Free Energy 0.254056 Eh
Sum of electronic and zero-point Energies -1940.944667 Eh
Sum of electronic and thermal Energies -1940.918557 Eh
Sum of electronic and thermal Enthalpies -1940.917613 Eh
Sum of electronic and thermal Free Energies -1941.005118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6228 -1.5682 3.7349 4.3637

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7859 -164.4584 -160.2096 -34.9704 3.2053 4.1964

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