GENERAL INFO

Title: 000059079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37958
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: -1489.99557316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6902 1.4445 1.9221 2.5015

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4446 -154.2134 -157.7144 12.4496 4.5358 -2.3028

JOB |

Energies

Energy Value Units
SCF Done: -1489.99549150 Eh
Zero-point correction 0.385460 Eh
Thermal correction to Energy 0.409500 Eh
Thermal correction to Enthalpy 0.410444 Eh
Thermal correction to Gibbs Free Energy 0.328079 Eh
Sum of electronic and zero-point Energies -1489.610031 Eh
Sum of electronic and thermal Energies -1489.585991 Eh
Sum of electronic and thermal Enthalpies -1489.585047 Eh
Sum of electronic and thermal Free Energies -1489.667413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6753 1.7486 1.6558 2.5011

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8954 -155.3211 -156.9668 12.4516 2.1137 -2.7905

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