GENERAL INFO

Title: 000258006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO4S2
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: -1692.64354213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3928 7.2540 4.2254 9.0546

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3643 -139.1752 -140.6800 10.2371 -28.9932 -8.3076

JOB |

Energies

Energy Value Units
SCF Done: -1692.64349171 Eh
Zero-point correction 0.261381 Eh
Thermal correction to Energy 0.283865 Eh
Thermal correction to Enthalpy 0.284809 Eh
Thermal correction to Gibbs Free Energy 0.205122 Eh
Sum of electronic and zero-point Energies -1692.382110 Eh
Sum of electronic and thermal Energies -1692.359627 Eh
Sum of electronic and thermal Enthalpies -1692.358682 Eh
Sum of electronic and thermal Free Energies -1692.438370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5112 3.8061 -6.8664 9.0545

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6019 -139.0759 -143.6918 -24.1211 -19.5431 3.4002

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