GENERAL INFO

Title: 000218169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O4S2
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: -1633.91599990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0671 3.1046 2.0276 7.1105

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7248 -133.9098 -125.8195 13.2855 -10.8556 -1.2332

JOB |

Energies

Energy Value Units
SCF Done: -1633.91587604 Eh
Zero-point correction 0.263759 Eh
Thermal correction to Energy 0.284421 Eh
Thermal correction to Enthalpy 0.285365 Eh
Thermal correction to Gibbs Free Energy 0.214564 Eh
Sum of electronic and zero-point Energies -1633.652117 Eh
Sum of electronic and thermal Energies -1633.631455 Eh
Sum of electronic and thermal Enthalpies -1633.630511 Eh
Sum of electronic and thermal Free Energies -1633.701312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1899 4.3309 -2.2043 7.1099

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9338 -116.3887 -128.4914 5.8705 2.3594 -6.9899

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