GENERAL INFO

Title: 000059433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62830
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: -1452.93284956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7379 -1.6777 -0.3805 2.4454

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3499 -144.1813 -152.6399 -10.3824 -1.0569 -5.8491

JOB |

Energies

Energy Value Units
SCF Done: -1452.93285583 Eh
Zero-point correction 0.387905 Eh
Thermal correction to Energy 0.411379 Eh
Thermal correction to Enthalpy 0.412323 Eh
Thermal correction to Gibbs Free Energy 0.332380 Eh
Sum of electronic and zero-point Energies -1452.544951 Eh
Sum of electronic and thermal Energies -1452.521477 Eh
Sum of electronic and thermal Enthalpies -1452.520533 Eh
Sum of electronic and thermal Free Energies -1452.600476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8062 -1.6097 -0.3528 2.4450

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9976 -144.9648 -152.6210 -10.1755 -0.6871 -6.0416

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