GENERAL INFO

Title: 000257110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H23NO8S3
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: -2700.23600723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2545 4.0397 -4.7376 6.6217

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0422 -222.9429 -222.2197 -16.5770 31.4226 -19.8607

JOB |

Energies

Energy Value Units
SCF Done: -2700.23603188 Eh
Zero-point correction 0.412916 Eh
Thermal correction to Energy 0.447191 Eh
Thermal correction to Enthalpy 0.448135 Eh
Thermal correction to Gibbs Free Energy 0.342873 Eh
Sum of electronic and zero-point Energies -2699.823116 Eh
Sum of electronic and thermal Energies -2699.788841 Eh
Sum of electronic and thermal Enthalpies -2699.787897 Eh
Sum of electronic and thermal Free Energies -2699.893159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1104 4.3571 4.8602 6.6210

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1283 -220.4301 -232.8547 17.4390 21.4515 16.8675

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