GENERAL INFO

Title: 000028426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 2 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: -1278.72349442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9977 2.3856 0.1459 3.8339

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5777 -115.9564 -125.0054 3.1846 7.5081 -3.1109

JOB |

Energies

Energy Value Units
SCF Done: -1278.72331276 Eh
Zero-point correction 0.346774 Eh
Thermal correction to Energy 0.367458 Eh
Thermal correction to Enthalpy 0.368402 Eh
Thermal correction to Gibbs Free Energy 0.295633 Eh
Sum of electronic and zero-point Energies -1278.376539 Eh
Sum of electronic and thermal Energies -1278.355855 Eh
Sum of electronic and thermal Enthalpies -1278.354910 Eh
Sum of electronic and thermal Free Energies -1278.427680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1691 -2.1183 0.4101 3.8339

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2533 -116.3598 -125.8628 4.1348 -7.2165 3.0077

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