GENERAL INFO

Title: 000191511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 2 O 2 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: -1433.07979548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0131 2.0753 -0.3105 2.0984

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2328 -156.1695 -156.9032 -0.2804 -6.9069 3.1853

JOB |

Energies

Energy Value Units
SCF Done: -1433.07972438 Eh
Zero-point correction 0.396892 Eh
Thermal correction to Energy 0.421805 Eh
Thermal correction to Enthalpy 0.422749 Eh
Thermal correction to Gibbs Free Energy 0.342933 Eh
Sum of electronic and zero-point Energies -1432.682833 Eh
Sum of electronic and thermal Energies -1432.657919 Eh
Sum of electronic and thermal Enthalpies -1432.656975 Eh
Sum of electronic and thermal Free Energies -1432.736791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3281 1.7714 -1.0761 2.0985

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0636 -152.7445 -159.2113 -6.0981 -0.0241 0.6521

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