GENERAL INFO

Title: 000133818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 2 O 2 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: -1241.43850011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1722 -1.2142 1.7617 5.5973

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5427 -111.8953 -132.5506 7.5566 -6.7733 4.2067

JOB |

Energies

Energy Value Units
SCF Done: -1241.43838231 Eh
Zero-point correction 0.347079 Eh
Thermal correction to Energy 0.367227 Eh
Thermal correction to Enthalpy 0.368171 Eh
Thermal correction to Gibbs Free Energy 0.297951 Eh
Sum of electronic and zero-point Energies -1241.091304 Eh
Sum of electronic and thermal Energies -1241.071155 Eh
Sum of electronic and thermal Enthalpies -1241.070211 Eh
Sum of electronic and thermal Free Energies -1241.140432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0624 1.2688 2.0227 5.5972

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6321 -112.5558 -133.0699 9.8379 7.1405 -0.5032

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