GENERAL INFO

Title: 000294736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H25NO3S
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: -1682.54445549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5172 -3.1420 -2.5363 4.0710

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6333 -175.7878 -190.7615 25.3927 18.9717 13.7144

JOB |

Energies

Energy Value Units
SCF Done: -1682.54442654 Eh
Zero-point correction 0.444884 Eh
Thermal correction to Energy 0.472802 Eh
Thermal correction to Enthalpy 0.473747 Eh
Thermal correction to Gibbs Free Energy 0.382829 Eh
Sum of electronic and zero-point Energies -1682.099542 Eh
Sum of electronic and thermal Energies -1682.071624 Eh
Sum of electronic and thermal Enthalpies -1682.070680 Eh
Sum of electronic and thermal Free Energies -1682.161598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5404 -3.9577 0.7872 4.0712

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5645 -168.8002 -199.1057 -30.4189 4.0057 -0.6914

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