GENERAL INFO

Title: 000281718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H27NO5S
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: -1795.78328734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9965 5.8781 2.7195 8.8264

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7050 -181.2240 -194.1914 -1.8626 -1.0146 -5.7248

JOB |

Energies

Energy Value Units
SCF Done: -1795.78322065 Eh
Zero-point correction 0.465599 Eh
Thermal correction to Energy 0.495282 Eh
Thermal correction to Enthalpy 0.496227 Eh
Thermal correction to Gibbs Free Energy 0.403637 Eh
Sum of electronic and zero-point Energies -1795.317622 Eh
Sum of electronic and thermal Energies -1795.287938 Eh
Sum of electronic and thermal Enthalpies -1795.286994 Eh
Sum of electronic and thermal Free Energies -1795.379584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5479 -3.7648 -2.6000 8.8264

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2325 -178.3810 -193.6282 3.2375 2.0107 -5.2780

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