GENERAL INFO

Title: 000203296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 37 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: -1307.18426606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1443 -0.0757 -1.4839 2.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7590 -141.7516 -156.4847 3.0477 -1.6729 0.1303

JOB |

Energies

Energy Value Units
SCF Done: -1307.18415826 Eh
Zero-point correction 0.536663 Eh
Thermal correction to Energy 0.561625 Eh
Thermal correction to Enthalpy 0.562569 Eh
Thermal correction to Gibbs Free Energy 0.479959 Eh
Sum of electronic and zero-point Energies -1306.647495 Eh
Sum of electronic and thermal Energies -1306.622533 Eh
Sum of electronic and thermal Enthalpies -1306.621589 Eh
Sum of electronic and thermal Free Energies -1306.704199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3566 1.6685 -1.4773 2.6089

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3800 -144.5635 -156.1844 -5.3575 -1.2497 -1.1614

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