GENERAL INFO

Title: 000021659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1282.78852731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2704 -1.7956 1.2884 3.1684

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8885 -121.9743 -153.7686 8.4224 2.5824 -1.1411

JOB |

Energies

Energy Value Units
SCF Done: -1282.78844075 Eh
Zero-point correction 0.389837 Eh
Thermal correction to Energy 0.411971 Eh
Thermal correction to Enthalpy 0.412915 Eh
Thermal correction to Gibbs Free Energy 0.334557 Eh
Sum of electronic and zero-point Energies -1282.398604 Eh
Sum of electronic and thermal Energies -1282.376470 Eh
Sum of electronic and thermal Enthalpies -1282.375526 Eh
Sum of electronic and thermal Free Energies -1282.453884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0255 2.0516 -1.3118 3.1674

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5731 -119.5244 -153.7693 -7.8272 -2.2288 -1.0377

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