GENERAL INFO

Title: 000055528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1645.84242026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7682 2.2083 -1.1553 2.6080

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7394 -153.7627 -186.9941 -5.5833 3.7189 0.2610

JOB |

Energies

Energy Value Units
SCF Done: -1645.84235269 Eh
Zero-point correction 0.471677 Eh
Thermal correction to Energy 0.501948 Eh
Thermal correction to Enthalpy 0.502892 Eh
Thermal correction to Gibbs Free Energy 0.407317 Eh
Sum of electronic and zero-point Energies -1645.370676 Eh
Sum of electronic and thermal Energies -1645.340405 Eh
Sum of electronic and thermal Enthalpies -1645.339460 Eh
Sum of electronic and thermal Free Energies -1645.435036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5039 -2.3813 -0.9354 2.6076

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3401 -155.0238 -186.3660 -6.4647 -3.9500 -3.0810

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