GENERAL INFO

Title: 000029287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 N 2 S 1
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: -1285.18218867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3392 1.0872 -0.3533 3.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5296 -131.6828 -153.1633 1.3861 -1.1989 1.2587

JOB |

Energies

Energy Value Units
SCF Done: -1285.18216696 Eh
Zero-point correction 0.436292 Eh
Thermal correction to Energy 0.459773 Eh
Thermal correction to Enthalpy 0.460717 Eh
Thermal correction to Gibbs Free Energy 0.378697 Eh
Sum of electronic and zero-point Energies -1284.745875 Eh
Sum of electronic and thermal Energies -1284.722394 Eh
Sum of electronic and thermal Enthalpies -1284.721450 Eh
Sum of electronic and thermal Free Energies -1284.803470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3335 1.0774 0.4318 3.5297

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0163 -131.9833 -153.0135 -1.7641 -0.5895 -2.2765

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