GENERAL INFO

Title: 000210821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N2S
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: -1282.77044644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5895 -0.9363 -1.8929 3.3414

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5173 -129.5563 -147.4347 -3.4909 3.6686 2.3441

JOB |

Energies

Energy Value Units
SCF Done: -1282.77044758 Eh
Zero-point correction 0.395212 Eh
Thermal correction to Energy 0.415401 Eh
Thermal correction to Enthalpy 0.416346 Eh
Thermal correction to Gibbs Free Energy 0.344970 Eh
Sum of electronic and zero-point Energies -1282.375236 Eh
Sum of electronic and thermal Energies -1282.355046 Eh
Sum of electronic and thermal Enthalpies -1282.354102 Eh
Sum of electronic and thermal Free Energies -1282.425478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5824 0.9099 -1.9153 3.3414

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4433 -129.6818 -147.0118 -3.7505 -3.6218 -2.2157

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