GENERAL INFO

Title: 000030344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 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: -1568.35277658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2268 2.6803 0.6043 6.8060

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5977 -145.4092 -171.9925 -23.6323 1.8560 -0.9360

JOB |

Energies

Energy Value Units
SCF Done: -1568.35277387 Eh
Zero-point correction 0.436116 Eh
Thermal correction to Energy 0.464983 Eh
Thermal correction to Enthalpy 0.465927 Eh
Thermal correction to Gibbs Free Energy 0.374702 Eh
Sum of electronic and zero-point Energies -1567.916658 Eh
Sum of electronic and thermal Energies -1567.887791 Eh
Sum of electronic and thermal Enthalpies -1567.886847 Eh
Sum of electronic and thermal Free Energies -1567.978072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1714 -2.8241 0.5110 6.8061

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6820 -146.7329 -171.9554 -24.2518 -2.6324 1.5879

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