GENERAL INFO

Title: 000277906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N2O2S
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: -1432.89467599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3708 -1.8378 -4.9714 5.8062

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2612 -136.0075 -165.3405 19.2468 19.7569 3.1377

JOB |

Energies

Energy Value Units
SCF Done: -1432.89481445 Eh
Zero-point correction 0.395789 Eh
Thermal correction to Energy 0.420708 Eh
Thermal correction to Enthalpy 0.421652 Eh
Thermal correction to Gibbs Free Energy 0.336466 Eh
Sum of electronic and zero-point Energies -1432.499025 Eh
Sum of electronic and thermal Energies -1432.474107 Eh
Sum of electronic and thermal Enthalpies -1432.473163 Eh
Sum of electronic and thermal Free Energies -1432.558348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1221 3.4719 4.5164 5.8061

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1427 -155.7529 -165.3454 -16.3285 -15.5819 -8.4571

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