GENERAL INFO

Title: 000292426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N2O6S
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: -1580.30550304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0703 -0.6819 2.3396 3.1976

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9839 -158.5430 -144.1966 -11.0493 24.6940 -4.6075

JOB |

Energies

Energy Value Units
SCF Done: -1580.30546176 Eh
Zero-point correction 0.369475 Eh
Thermal correction to Energy 0.396601 Eh
Thermal correction to Enthalpy 0.397545 Eh
Thermal correction to Gibbs Free Energy 0.305291 Eh
Sum of electronic and zero-point Energies -1579.935987 Eh
Sum of electronic and thermal Energies -1579.908861 Eh
Sum of electronic and thermal Enthalpies -1579.907917 Eh
Sum of electronic and thermal Free Energies -1580.000171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8843 -1.8194 1.8346 3.1979

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5917 -154.8341 -152.1637 -20.7133 17.2755 -6.5984

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