GENERAL INFO

Title: 000291539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H24N2O4S2
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: -2209.36213882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0083 0.0209 -9.3047 9.3047

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.7136 -209.8849 -208.4729 -58.1563 -0.1216 0.0096

JOB |

Energies

Energy Value Units
SCF Done: -2209.36214228 Eh
Zero-point correction 0.437055 Eh
Thermal correction to Energy 0.469808 Eh
Thermal correction to Enthalpy 0.470752 Eh
Thermal correction to Gibbs Free Energy 0.365061 Eh
Sum of electronic and zero-point Energies -2208.925087 Eh
Sum of electronic and thermal Energies -2208.892334 Eh
Sum of electronic and thermal Enthalpies -2208.891390 Eh
Sum of electronic and thermal Free Energies -2208.997081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0108 0.0101 -9.3047 9.3047

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.0496 -209.5487 -207.0373 -57.8951 -0.0158 -0.0011

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