GENERAL INFO

Title: 000202948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 N 2 O 3 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: -1585.49789965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3959 2.6304 -0.9377 5.2079

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5184 -160.3986 -165.0922 11.2292 4.1547 2.4509

JOB |

Energies

Energy Value Units
SCF Done: -1585.49790653 Eh
Zero-point correction 0.434663 Eh
Thermal correction to Energy 0.463709 Eh
Thermal correction to Enthalpy 0.464653 Eh
Thermal correction to Gibbs Free Energy 0.370737 Eh
Sum of electronic and zero-point Energies -1585.063244 Eh
Sum of electronic and thermal Energies -1585.034198 Eh
Sum of electronic and thermal Enthalpies -1585.033254 Eh
Sum of electronic and thermal Free Energies -1585.127169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3051 -2.8877 -0.4965 5.2076

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7002 -161.5766 -164.5322 10.1332 -8.1471 -3.0335

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