GENERAL INFO

Title: 000060116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 1 O 1 S 3
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: -2177.09729306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5361 -0.2401 -1.4053 6.6898

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5242 -161.7799 -189.5054 -1.7947 -2.6169 -3.7197

JOB |

Energies

Energy Value Units
SCF Done: -2177.09720472 Eh
Zero-point correction 0.434208 Eh
Thermal correction to Energy 0.463092 Eh
Thermal correction to Enthalpy 0.464036 Eh
Thermal correction to Gibbs Free Energy 0.369224 Eh
Sum of electronic and zero-point Energies -2176.662996 Eh
Sum of electronic and thermal Energies -2176.634113 Eh
Sum of electronic and thermal Enthalpies -2176.633169 Eh
Sum of electronic and thermal Free Energies -2176.727980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4110 1.8735 -0.3804 6.6900

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0976 -162.8615 -187.3051 -3.9252 -4.9017 -3.3255

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