GENERAL INFO

Title: 000202023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 1 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: -1228.69492123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0353 0.7643 -0.5211 1.3884

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1680 -136.3200 -131.1307 1.9276 -0.9156 4.4774

JOB |

Energies

Energy Value Units
SCF Done: -1228.69485165 Eh
Zero-point correction 0.398744 Eh
Thermal correction to Energy 0.418929 Eh
Thermal correction to Enthalpy 0.419874 Eh
Thermal correction to Gibbs Free Energy 0.346634 Eh
Sum of electronic and zero-point Energies -1228.296107 Eh
Sum of electronic and thermal Energies -1228.275922 Eh
Sum of electronic and thermal Enthalpies -1228.274978 Eh
Sum of electronic and thermal Free Energies -1228.348217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0090 0.6213 0.7245 1.3889

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3952 -133.3810 -134.0743 -1.4538 -1.3196 -5.1486

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