GENERAL INFO

Title: 000275037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H27NO3S
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: -1569.49474178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1171 -1.1484 0.3013 2.4273

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0950 -165.7591 -169.9862 8.0412 -2.2110 -0.4365

JOB |

Energies

Energy Value Units
SCF Done: -1569.49467468 Eh
Zero-point correction 0.445516 Eh
Thermal correction to Energy 0.473518 Eh
Thermal correction to Enthalpy 0.474463 Eh
Thermal correction to Gibbs Free Energy 0.382305 Eh
Sum of electronic and zero-point Energies -1569.049159 Eh
Sum of electronic and thermal Energies -1569.021156 Eh
Sum of electronic and thermal Enthalpies -1569.020212 Eh
Sum of electronic and thermal Free Energies -1569.112370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3554 -0.5845 -0.0354 2.4271

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8591 -169.1144 -169.9993 -4.5581 0.0133 -0.6610

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