GENERAL INFO

Title: 000006087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 2 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: -1617.09899011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3844 7.5447 0.9167 7.6099

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6670 -153.8947 -168.1957 -3.2474 1.6608 -9.2722

JOB |

Energies

Energy Value Units
SCF Done: -1617.09899261 Eh
Zero-point correction 0.350867 Eh
Thermal correction to Energy 0.377406 Eh
Thermal correction to Enthalpy 0.378350 Eh
Thermal correction to Gibbs Free Energy 0.291650 Eh
Sum of electronic and zero-point Energies -1616.748126 Eh
Sum of electronic and thermal Energies -1616.721587 Eh
Sum of electronic and thermal Enthalpies -1616.720642 Eh
Sum of electronic and thermal Free Energies -1616.807342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2151 7.2824 -1.8420 7.6094

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6020 -152.5504 -170.1822 -0.8610 2.7844 6.9770

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