GENERAL INFO

Title: 000004744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 3 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: -1338.04524927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9504 -0.3673 0.1864 2.9791

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8783 -141.2276 -153.0959 2.2640 -3.4367 -1.6078

JOB |

Energies

Energy Value Units
SCF Done: -1338.04518756 Eh
Zero-point correction 0.410490 Eh
Thermal correction to Energy 0.432255 Eh
Thermal correction to Enthalpy 0.433199 Eh
Thermal correction to Gibbs Free Energy 0.357418 Eh
Sum of electronic and zero-point Energies -1337.634698 Eh
Sum of electronic and thermal Energies -1337.612933 Eh
Sum of electronic and thermal Enthalpies -1337.611988 Eh
Sum of electronic and thermal Free Energies -1337.687769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9500 -0.3311 0.2478 2.9789

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9865 -141.4152 -152.8468 2.1776 -3.5207 -2.0738

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