GENERAL INFO

Title: 000252996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H27NO6S2
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: -2230.65138366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0557 -3.2134 0.1081 3.2157

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7501 -202.0231 -210.0198 1.1852 23.9339 0.2038

JOB |

Energies

Energy Value Units
SCF Done: -2230.65140607 Eh
Zero-point correction 0.461470 Eh
Thermal correction to Energy 0.495867 Eh
Thermal correction to Enthalpy 0.496811 Eh
Thermal correction to Gibbs Free Energy 0.389892 Eh
Sum of electronic and zero-point Energies -2230.189936 Eh
Sum of electronic and thermal Energies -2230.155539 Eh
Sum of electronic and thermal Enthalpies -2230.154595 Eh
Sum of electronic and thermal Free Energies -2230.261514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2151 0.0427 -0.0021 3.2154

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.9712 -175.2529 -212.4917 -0.3150 -0.2000 22.0801

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