GENERAL INFO

Title: 000037990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 N 2 O 4 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: -1546.36062606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0509 1.0879 3.4387 3.6071

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1202 -158.7039 -167.2809 14.1727 -5.9409 3.5512

JOB |

Energies

Energy Value Units
SCF Done: -1546.36065288 Eh
Zero-point correction 0.418885 Eh
Thermal correction to Energy 0.446473 Eh
Thermal correction to Enthalpy 0.447417 Eh
Thermal correction to Gibbs Free Energy 0.358705 Eh
Sum of electronic and zero-point Energies -1545.941768 Eh
Sum of electronic and thermal Energies -1545.914180 Eh
Sum of electronic and thermal Enthalpies -1545.913235 Eh
Sum of electronic and thermal Free Energies -1546.001948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2696 -0.9478 -3.4695 3.6067

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8578 -157.4612 -167.1353 -14.2828 4.9308 4.9244

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