GENERAL INFO

Title: 000295564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28N2O2S
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: -1511.40914427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1699 3.2791 -1.5204 5.5184

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4366 -222.4052 -155.6170 -10.1942 -8.5697 -11.0798

JOB |

Energies

Energy Value Units
SCF Done: -1511.40916263 Eh
Zero-point correction 0.448854 Eh
Thermal correction to Energy 0.478465 Eh
Thermal correction to Enthalpy 0.479409 Eh
Thermal correction to Gibbs Free Energy 0.382183 Eh
Sum of electronic and zero-point Energies -1510.960308 Eh
Sum of electronic and thermal Energies -1510.930698 Eh
Sum of electronic and thermal Enthalpies -1510.929754 Eh
Sum of electronic and thermal Free Energies -1511.026980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7898 -3.1725 2.4555 5.5188

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3226 -221.1409 -156.7691 20.6553 5.1850 9.7959

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