GENERAL INFO

Title: 000017648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 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: -1680.48626632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9231 3.7733 -1.0904 7.9596

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7290 -184.8099 -170.5791 12.2380 -19.8521 11.2825

JOB |

Energies

Energy Value Units
SCF Done: -1680.48627929 Eh
Zero-point correction 0.425307 Eh
Thermal correction to Energy 0.455907 Eh
Thermal correction to Enthalpy 0.456851 Eh
Thermal correction to Gibbs Free Energy 0.361636 Eh
Sum of electronic and zero-point Energies -1680.060972 Eh
Sum of electronic and thermal Energies -1680.030372 Eh
Sum of electronic and thermal Enthalpies -1680.029428 Eh
Sum of electronic and thermal Free Energies -1680.124644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8069 -3.9049 -1.3330 7.9598

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0114 -185.8139 -172.0829 11.4561 19.8689 -11.9794

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