GENERAL INFO

Title: 000218767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20N2O5S2
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: -1863.66619630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8383 -1.9434 2.1033 6.5028

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4525 -160.3353 -146.1975 -1.5771 -1.2614 -6.8873

JOB |

Energies

Energy Value Units
SCF Done: -1863.66620295 Eh
Zero-point correction 0.334002 Eh
Thermal correction to Energy 0.360825 Eh
Thermal correction to Enthalpy 0.361770 Eh
Thermal correction to Gibbs Free Energy 0.271871 Eh
Sum of electronic and zero-point Energies -1863.332201 Eh
Sum of electronic and thermal Energies -1863.305378 Eh
Sum of electronic and thermal Enthalpies -1863.304433 Eh
Sum of electronic and thermal Free Energies -1863.394332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2124 -1.8796 0.3934 6.5024

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1434 -142.8978 -163.3150 4.3280 -2.1705 1.0878

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