GENERAL INFO

Title: 000052746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 N 2 O 2 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: -1511.40242843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0827 1.8527 5.3571 6.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4455 -156.1743 -183.3131 8.6167 15.6648 0.0504

JOB |

Energies

Energy Value Units
SCF Done: -1511.40245178 Eh
Zero-point correction 0.457057 Eh
Thermal correction to Energy 0.482174 Eh
Thermal correction to Enthalpy 0.483119 Eh
Thermal correction to Gibbs Free Energy 0.400603 Eh
Sum of electronic and zero-point Energies -1510.945395 Eh
Sum of electronic and thermal Energies -1510.920277 Eh
Sum of electronic and thermal Enthalpies -1510.919333 Eh
Sum of electronic and thermal Free Energies -1511.001849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2315 -2.2885 -5.1232 6.0385

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5006 -155.8655 -181.9346 -10.0965 -15.5115 -1.6023

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