GENERAL INFO

Title: 000243177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147962
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: -1580.10163535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5176 -3.7386 0.5334 5.8881

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.8030 -140.1289 -154.2733 -9.3956 0.2654 7.7903

JOB |

Energies

Energy Value Units
SCF Done: -1580.10165859 Eh
Zero-point correction 0.367366 Eh
Thermal correction to Energy 0.392810 Eh
Thermal correction to Enthalpy 0.393754 Eh
Thermal correction to Gibbs Free Energy 0.308200 Eh
Sum of electronic and zero-point Energies -1579.734293 Eh
Sum of electronic and thermal Energies -1579.708849 Eh
Sum of electronic and thermal Enthalpies -1579.707905 Eh
Sum of electronic and thermal Free Energies -1579.793459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4672 2.1443 0.4311 5.8885

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4677 -150.9024 -154.0205 -22.7211 2.6307 -7.9616

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