GENERAL INFO

Title: 000229615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H31NO2S
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: -1458.53011827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5049 1.1752 -3.8484 4.2961

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6913 -175.3867 -158.1829 3.4183 1.5941 0.3572

JOB |

Energies

Energy Value Units
SCF Done: -1458.53003624 Eh
Zero-point correction 0.479678 Eh
Thermal correction to Energy 0.508325 Eh
Thermal correction to Enthalpy 0.509269 Eh
Thermal correction to Gibbs Free Energy 0.415035 Eh
Sum of electronic and zero-point Energies -1458.050358 Eh
Sum of electronic and thermal Energies -1458.021711 Eh
Sum of electronic and thermal Enthalpies -1458.020767 Eh
Sum of electronic and thermal Free Energies -1458.115001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4897 2.2969 -3.3107 4.2960

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7579 -173.3511 -160.4556 3.7443 1.6268 -4.7914

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