GENERAL INFO

Title: 000217446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23NOS
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: -1112.36220887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2704 -1.6275 -0.1220 2.7962

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4093 -115.1530 -110.1798 1.0025 18.4334 2.1651

JOB |

Energies

Energy Value Units
SCF Done: -1112.36210762 Eh
Zero-point correction 0.350313 Eh
Thermal correction to Energy 0.369655 Eh
Thermal correction to Enthalpy 0.370599 Eh
Thermal correction to Gibbs Free Energy 0.298097 Eh
Sum of electronic and zero-point Energies -1112.011795 Eh
Sum of electronic and thermal Energies -1111.992453 Eh
Sum of electronic and thermal Enthalpies -1111.991508 Eh
Sum of electronic and thermal Free Energies -1112.064011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2911 -1.4917 -0.5869 2.7962

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9907 -115.9617 -110.9985 -4.7770 18.2096 0.0356

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