GENERAL INFO

Title: 000105203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 1 O 5 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: -1886.86211224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9957 0.8759 -8.1995 8.3060

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9982 -167.9396 -170.3236 10.7523 0.1017 24.7980

JOB |

Energies

Energy Value Units
SCF Done: -1886.86218374 Eh
Zero-point correction 0.374625 Eh
Thermal correction to Energy 0.401853 Eh
Thermal correction to Enthalpy 0.402797 Eh
Thermal correction to Gibbs Free Energy 0.316138 Eh
Sum of electronic and zero-point Energies -1886.487559 Eh
Sum of electronic and thermal Energies -1886.460331 Eh
Sum of electronic and thermal Enthalpies -1886.459387 Eh
Sum of electronic and thermal Free Energies -1886.546046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3860 -2.7724 -7.7060 8.3060

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7622 -178.8489 -155.8016 11.2680 -4.1032 -21.4781

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