GENERAL INFO

Title: 000291556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H21NO4S2
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: -2000.83827239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4649 0.0437 -0.2173 5.4694

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8754 -158.4994 -167.6373 -7.1675 -6.8290 -4.9061

JOB |

Energies

Energy Value Units
SCF Done: -2000.83811597 Eh
Zero-point correction 0.374335 Eh
Thermal correction to Energy 0.403057 Eh
Thermal correction to Enthalpy 0.404001 Eh
Thermal correction to Gibbs Free Energy 0.310052 Eh
Sum of electronic and zero-point Energies -2000.463781 Eh
Sum of electronic and thermal Energies -2000.435059 Eh
Sum of electronic and thermal Enthalpies -2000.434115 Eh
Sum of electronic and thermal Free Energies -2000.528064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1427 -0.2122 1.8521 5.4702

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7629 -158.1435 -176.9612 -2.3654 13.2494 -3.8741

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