GENERAL INFO

Title: 000030346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -1488.67385586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5389 2.5431 -0.8189 6.1496

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6821 -133.1349 -156.1032 -25.0120 4.0221 2.8490

JOB |

Energies

Energy Value Units
SCF Done: -1488.67387532 Eh
Zero-point correction 0.361187 Eh
Thermal correction to Energy 0.385268 Eh
Thermal correction to Enthalpy 0.386212 Eh
Thermal correction to Gibbs Free Energy 0.304848 Eh
Sum of electronic and zero-point Energies -1488.312689 Eh
Sum of electronic and thermal Energies -1488.288607 Eh
Sum of electronic and thermal Enthalpies -1488.287663 Eh
Sum of electronic and thermal Free Energies -1488.369028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4401 2.7975 0.6277 6.1493

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3804 -135.6993 -155.7976 26.6530 2.3715 -3.3427

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