GENERAL INFO

Title: 000175027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 N 1 O 4 S 1
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: -1569.78847470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6791 0.5594 0.6520 1.0951

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2762 -180.5759 -170.0521 28.4826 5.1975 2.4804

JOB |

Energies

Energy Value Units
SCF Done: -1569.78841409 Eh
Zero-point correction 0.465629 Eh
Thermal correction to Energy 0.493128 Eh
Thermal correction to Enthalpy 0.494072 Eh
Thermal correction to Gibbs Free Energy 0.401176 Eh
Sum of electronic and zero-point Energies -1569.322785 Eh
Sum of electronic and thermal Energies -1569.295286 Eh
Sum of electronic and thermal Enthalpies -1569.294342 Eh
Sum of electronic and thermal Free Energies -1569.387238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6852 -0.4988 0.6945 1.0957

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8234 -181.4332 -169.8138 27.9986 -7.3131 -1.5867

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