GENERAL INFO

Title: 000187732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 O 5 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: -1564.92743524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3323 1.7214 -0.4842 2.9389

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2737 -151.9278 -155.2347 6.1958 -16.9413 14.7841

JOB |

Energies

Energy Value Units
SCF Done: -1564.92743787 Eh
Zero-point correction 0.383304 Eh
Thermal correction to Energy 0.410562 Eh
Thermal correction to Enthalpy 0.411506 Eh
Thermal correction to Gibbs Free Energy 0.323683 Eh
Sum of electronic and zero-point Energies -1564.544134 Eh
Sum of electronic and thermal Energies -1564.516876 Eh
Sum of electronic and thermal Enthalpies -1564.515932 Eh
Sum of electronic and thermal Free Energies -1564.603755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0116 1.5338 1.4975 2.9397

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0938 -141.0571 -165.3921 6.1021 -18.8835 -1.8121

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