GENERAL INFO

Title: 000129345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 N 1 O 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: -1417.18269491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4546 0.2504 -1.5640 1.6478

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5076 -140.8896 -146.4426 -2.7140 7.1938 -1.6235

JOB |

Energies

Energy Value Units
SCF Done: -1417.18249156 Eh
Zero-point correction 0.420501 Eh
Thermal correction to Energy 0.446614 Eh
Thermal correction to Enthalpy 0.447558 Eh
Thermal correction to Gibbs Free Energy 0.361573 Eh
Sum of electronic and zero-point Energies -1416.761991 Eh
Sum of electronic and thermal Energies -1416.735878 Eh
Sum of electronic and thermal Enthalpies -1416.734934 Eh
Sum of electronic and thermal Free Energies -1416.820918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4785 -0.4886 -1.4991 1.6477

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6760 -140.0218 -147.3783 -3.3168 -6.3096 1.2350

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