GENERAL INFO

Title: 000251790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N2O8S2
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: -2050.80569823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6284 1.0223 -0.4451 11.6818

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.9965 -180.1678 -167.1836 -5.7733 3.5291 -8.7437

JOB |

Energies

Energy Value Units
SCF Done: -2050.80572058 Eh
Zero-point correction 0.338216 Eh
Thermal correction to Energy 0.367283 Eh
Thermal correction to Enthalpy 0.368227 Eh
Thermal correction to Gibbs Free Energy 0.275020 Eh
Sum of electronic and zero-point Energies -2050.467504 Eh
Sum of electronic and thermal Energies -2050.438438 Eh
Sum of electronic and thermal Enthalpies -2050.437493 Eh
Sum of electronic and thermal Free Energies -2050.530701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6668 -0.4110 -0.4254 11.6817

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.6384 -182.5384 -164.2758 -1.6554 -3.2596 5.9939

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