GENERAL INFO

Title: 000289560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21NO9S2
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: -2224.08032488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.8802 -0.9391 0.9055 12.9461

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7946 -196.5725 -203.8441 -5.4641 0.8607 13.4995

JOB |

Energies

Energy Value Units
SCF Done: -2224.08010874 Eh
Zero-point correction 0.369139 Eh
Thermal correction to Energy 0.401003 Eh
Thermal correction to Enthalpy 0.401947 Eh
Thermal correction to Gibbs Free Energy 0.299529 Eh
Sum of electronic and zero-point Energies -2223.710969 Eh
Sum of electronic and thermal Energies -2223.679106 Eh
Sum of electronic and thermal Enthalpies -2223.678162 Eh
Sum of electronic and thermal Free Energies -2223.780580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.8743 1.2094 0.6116 12.9454

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5156 -198.6213 -202.9097 -0.8479 -2.4831 13.6013

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