GENERAL INFO

Title: 000213135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N2OS
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: -1357.90278057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5692 1.2791 -0.5488 2.0975

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0968 -149.7096 -144.5941 7.0430 -9.3166 -0.9289

JOB |

Energies

Energy Value Units
SCF Done: -1357.90269772 Eh
Zero-point correction 0.395945 Eh
Thermal correction to Energy 0.418384 Eh
Thermal correction to Enthalpy 0.419328 Eh
Thermal correction to Gibbs Free Energy 0.341375 Eh
Sum of electronic and zero-point Energies -1357.506753 Eh
Sum of electronic and thermal Energies -1357.484314 Eh
Sum of electronic and thermal Enthalpies -1357.483370 Eh
Sum of electronic and thermal Free Energies -1357.561323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5195 1.3580 -0.4980 2.0978

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3503 -150.9562 -143.6129 6.5117 -9.1000 -0.6673

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