GENERAL INFO

Title: 000291565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2O6S2
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: -1974.31860490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0042 -8.5958 0.0038 8.5958

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2265 -166.4997 -167.6121 -0.0145 -41.4589 0.0125

JOB |

Energies

Energy Value Units
SCF Done: -1974.31860550 Eh
Zero-point correction 0.296155 Eh
Thermal correction to Energy 0.323312 Eh
Thermal correction to Enthalpy 0.324257 Eh
Thermal correction to Gibbs Free Energy 0.235770 Eh
Sum of electronic and zero-point Energies -1974.022451 Eh
Sum of electronic and thermal Energies -1973.995293 Eh
Sum of electronic and thermal Enthalpies -1973.994349 Eh
Sum of electronic and thermal Free Energies -1974.082835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 -0.0006 8.5958 8.5958

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5364 -167.3022 -167.7150 -41.5076 -0.0100 -0.0030

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