GENERAL INFO

Title: 000250797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H28N2OS
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: -1474.49559388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1273 -3.8989 -1.0701 5.1114

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5674 -186.7725 -170.0919 8.2855 -6.3934 -2.5582

JOB |

Energies

Energy Value Units
SCF Done: -1474.49552886 Eh
Zero-point correction 0.458407 Eh
Thermal correction to Energy 0.484031 Eh
Thermal correction to Enthalpy 0.484975 Eh
Thermal correction to Gibbs Free Energy 0.400819 Eh
Sum of electronic and zero-point Energies -1474.037122 Eh
Sum of electronic and thermal Energies -1474.011498 Eh
Sum of electronic and thermal Enthalpies -1474.010554 Eh
Sum of electronic and thermal Free Energies -1474.094709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7083 -4.1439 1.2732 5.1115

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5139 -188.0969 -170.2453 -6.0591 -6.3328 2.8730

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