GENERAL INFO

Title: 000203390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 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: -1339.73600700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0801 1.8475 -2.8825 3.5901

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6851 -127.6356 -147.8888 9.6251 5.4971 4.0295

JOB |

Energies

Energy Value Units
SCF Done: -1339.73601063 Eh
Zero-point correction 0.376063 Eh
Thermal correction to Energy 0.399348 Eh
Thermal correction to Enthalpy 0.400292 Eh
Thermal correction to Gibbs Free Energy 0.319330 Eh
Sum of electronic and zero-point Energies -1339.359947 Eh
Sum of electronic and thermal Energies -1339.336663 Eh
Sum of electronic and thermal Enthalpies -1339.335718 Eh
Sum of electronic and thermal Free Energies -1339.416681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7725 1.1151 2.9151 3.5893

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0287 -135.7006 -147.9883 -9.3782 6.6501 -1.3813

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