GENERAL INFO

Title: 000160871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 3 O 6 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: -1673.63397573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3858 -2.9631 1.5272 3.3558

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0210 -139.3906 -162.3039 -10.3937 7.9247 -11.0921

JOB |

Energies

Energy Value Units
SCF Done: -1673.63390281 Eh
Zero-point correction 0.390745 Eh
Thermal correction to Energy 0.419424 Eh
Thermal correction to Enthalpy 0.420368 Eh
Thermal correction to Gibbs Free Energy 0.328079 Eh
Sum of electronic and zero-point Energies -1673.243158 Eh
Sum of electronic and thermal Energies -1673.214479 Eh
Sum of electronic and thermal Enthalpies -1673.213535 Eh
Sum of electronic and thermal Free Energies -1673.305824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4209 -2.8473 -1.0684 3.3567

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9060 -147.9862 -163.6447 16.3073 8.9817 5.1064

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