GENERAL INFO

Title: 000200968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 N 1 O 6 S 2
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: -1886.93371470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0869 -5.9437 4.3594 7.4507

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8921 -180.8906 -158.3344 12.4992 -7.3797 3.6851

JOB |

Energies

Energy Value Units
SCF Done: -1886.93355302 Eh
Zero-point correction 0.386903 Eh
Thermal correction to Energy 0.414847 Eh
Thermal correction to Enthalpy 0.415792 Eh
Thermal correction to Gibbs Free Energy 0.321706 Eh
Sum of electronic and zero-point Energies -1886.546650 Eh
Sum of electronic and thermal Energies -1886.518706 Eh
Sum of electronic and thermal Enthalpies -1886.517761 Eh
Sum of electronic and thermal Free Energies -1886.611847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0622 -7.1525 2.0879 7.4513

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9359 -179.9096 -158.5295 3.1079 -2.8777 -4.5134

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