GENERAL INFO

Title: 000269301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H25NO6S
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: -1831.60882554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4804 1.6169 -2.4110 6.2017

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7025 -180.6941 -197.3240 4.0424 26.1594 10.6203

JOB |

Energies

Energy Value Units
SCF Done: -1831.60867329 Eh
Zero-point correction 0.437678 Eh
Thermal correction to Energy 0.470687 Eh
Thermal correction to Enthalpy 0.471631 Eh
Thermal correction to Gibbs Free Energy 0.368596 Eh
Sum of electronic and zero-point Energies -1831.170995 Eh
Sum of electronic and thermal Energies -1831.137986 Eh
Sum of electronic and thermal Enthalpies -1831.137042 Eh
Sum of electronic and thermal Free Energies -1831.240078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1975 -1.2100 3.1611 6.2025

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5320 -170.9514 -197.6787 -20.7881 20.7845 2.9348

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