GENERAL INFO

Title: 000004698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 O 4 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: -1490.05722505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3693 1.7356 -2.8733 3.6254

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0466 -156.0131 -135.4462 1.7564 -2.7279 -1.9483

JOB |

Energies

Energy Value Units
SCF Done: -1490.05718299 Eh
Zero-point correction 0.382229 Eh
Thermal correction to Energy 0.408151 Eh
Thermal correction to Enthalpy 0.409095 Eh
Thermal correction to Gibbs Free Energy 0.323917 Eh
Sum of electronic and zero-point Energies -1489.674954 Eh
Sum of electronic and thermal Energies -1489.649032 Eh
Sum of electronic and thermal Enthalpies -1489.648088 Eh
Sum of electronic and thermal Free Energies -1489.733266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1432 2.3887 1.6883 3.6262

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6786 -152.6229 -141.0952 -5.1037 -6.2706 7.2925

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