GENERAL INFO

Title: 000127803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 N 3 O 3 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: -1639.56919265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4498 3.7404 0.7837 5.1484

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8717 -183.6664 -179.6891 39.3221 1.9757 -5.0182

JOB |

Energies

Energy Value Units
SCF Done: -1639.56914221 Eh
Zero-point correction 0.425874 Eh
Thermal correction to Energy 0.455263 Eh
Thermal correction to Enthalpy 0.456207 Eh
Thermal correction to Gibbs Free Energy 0.363423 Eh
Sum of electronic and zero-point Energies -1639.143269 Eh
Sum of electronic and thermal Energies -1639.113879 Eh
Sum of electronic and thermal Enthalpies -1639.112935 Eh
Sum of electronic and thermal Free Energies -1639.205720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3516 3.8940 0.3239 5.1480

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4449 -182.0049 -178.4809 39.8765 -2.2239 -4.2500

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