GENERAL INFO

Title: 000052656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 N 1 O 1 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: -1382.31151981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9987 -1.6920 0.6722 2.7037

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0733 -157.1029 -151.7270 -4.3691 1.1598 -2.7526

JOB |

Energies

Energy Value Units
SCF Done: -1382.31125827 Eh
Zero-point correction 0.459464 Eh
Thermal correction to Energy 0.483265 Eh
Thermal correction to Enthalpy 0.484209 Eh
Thermal correction to Gibbs Free Energy 0.401223 Eh
Sum of electronic and zero-point Energies -1381.851794 Eh
Sum of electronic and thermal Energies -1381.827993 Eh
Sum of electronic and thermal Enthalpies -1381.827049 Eh
Sum of electronic and thermal Free Energies -1381.910035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9926 1.7995 0.3231 2.7042

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0855 -156.3166 -152.7742 -4.5774 -0.2501 3.6723

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