GENERAL INFO

Title: 000273776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25NO9S
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: -1905.03161726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1581 -1.0839 0.7360 1.3197

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.3339 -175.4790 -190.6306 6.5843 5.1163 1.3907

JOB |

Energies

Energy Value Units
SCF Done: -1905.03155869 Eh
Zero-point correction 0.428748 Eh
Thermal correction to Energy 0.462194 Eh
Thermal correction to Enthalpy 0.463138 Eh
Thermal correction to Gibbs Free Energy 0.358562 Eh
Sum of electronic and zero-point Energies -1904.602811 Eh
Sum of electronic and thermal Energies -1904.569365 Eh
Sum of electronic and thermal Enthalpies -1904.568421 Eh
Sum of electronic and thermal Free Energies -1904.672997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2316 -0.9807 0.8500 1.3183

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1720 -175.0060 -191.0388 6.7421 4.2944 -0.9063

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