GENERAL INFO

Title: 000090851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 1 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: -1452.78466527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6499 3.7580 -0.5676 5.2694

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9447 -180.8514 -149.7231 18.7555 -2.7566 5.9919

JOB |

Energies

Energy Value Units
SCF Done: -1452.78473858 Eh
Zero-point correction 0.383430 Eh
Thermal correction to Energy 0.407404 Eh
Thermal correction to Enthalpy 0.408348 Eh
Thermal correction to Gibbs Free Energy 0.328264 Eh
Sum of electronic and zero-point Energies -1452.401309 Eh
Sum of electronic and thermal Energies -1452.377335 Eh
Sum of electronic and thermal Enthalpies -1452.376390 Eh
Sum of electronic and thermal Free Energies -1452.456475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5893 3.7608 0.8609 5.2695

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1172 -179.1198 -150.4800 -19.2716 -4.2981 -7.5391

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