GENERAL INFO

Title: 000276200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H23NO2S
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: -1606.14607849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5403 -1.1155 0.8299 2.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3405 -167.5070 -172.1298 5.0988 -1.6996 -4.7492

JOB |

Energies

Energy Value Units
SCF Done: -1606.14607222 Eh
Zero-point correction 0.417557 Eh
Thermal correction to Energy 0.443657 Eh
Thermal correction to Enthalpy 0.444601 Eh
Thermal correction to Gibbs Free Energy 0.360882 Eh
Sum of electronic and zero-point Energies -1605.728515 Eh
Sum of electronic and thermal Energies -1605.702415 Eh
Sum of electronic and thermal Enthalpies -1605.701471 Eh
Sum of electronic and thermal Free Energies -1605.785190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3468 -1.3369 0.8363 2.0738

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3665 -166.5194 -171.6345 3.7178 -1.4145 -5.1436

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