GENERAL INFO

Title: 000006003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1245.09141422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.4377 -1.5276 0.8189 14.5414

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2611 -109.6354 -130.3606 -5.1564 -0.3878 -0.0967

JOB |

Energies

Energy Value Units
SCF Done: -1245.09136628 Eh
Zero-point correction 0.398841 Eh
Thermal correction to Energy 0.420556 Eh
Thermal correction to Enthalpy 0.421500 Eh
Thermal correction to Gibbs Free Energy 0.348383 Eh
Sum of electronic and zero-point Energies -1244.692525 Eh
Sum of electronic and thermal Energies -1244.670811 Eh
Sum of electronic and thermal Enthalpies -1244.669866 Eh
Sum of electronic and thermal Free Energies -1244.742984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.9573 -1.1933 1.0885 14.0505

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8667 -109.8595 -130.4576 -3.8776 1.6115 -0.6330

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