GENERAL INFO

Title: 000228933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23N3O2S
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: -1487.15743929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7143 1.7964 -1.1539 2.2514

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6651 -147.5609 -162.3258 3.2473 2.3753 1.4557

JOB |

Energies

Energy Value Units
SCF Done: -1487.15750159 Eh
Zero-point correction 0.395434 Eh
Thermal correction to Energy 0.418961 Eh
Thermal correction to Enthalpy 0.419905 Eh
Thermal correction to Gibbs Free Energy 0.339933 Eh
Sum of electronic and zero-point Energies -1486.762067 Eh
Sum of electronic and thermal Energies -1486.738541 Eh
Sum of electronic and thermal Enthalpies -1486.737597 Eh
Sum of electronic and thermal Free Energies -1486.817568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5941 1.6313 -1.4335 2.2515

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7263 -146.9040 -161.9297 3.9220 2.5645 -0.9716

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