GENERAL INFO

Title: 000194839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 N 1 O 15 S 1
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: -2165.39439034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6741 1.5425 -4.8701 10.0666

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.9854 -204.1856 -188.7257 10.5215 -14.0916 -10.0744

JOB |

Energies

Energy Value Units
SCF Done: -2165.39434718 Eh
Zero-point correction 0.423974 Eh
Thermal correction to Energy 0.459123 Eh
Thermal correction to Enthalpy 0.460068 Eh
Thermal correction to Gibbs Free Energy 0.353703 Eh
Sum of electronic and zero-point Energies -2164.970373 Eh
Sum of electronic and thermal Energies -2164.935224 Eh
Sum of electronic and thermal Enthalpies -2164.934280 Eh
Sum of electronic and thermal Free Energies -2165.040645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0019 -1.4938 -4.2514 10.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.4254 -187.5247 -193.5685 12.5881 -6.2069 -16.0493

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