GENERAL INFO

Title: 000211617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23NOS
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: -1074.30098545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9710 -0.0958 -0.8414 1.2884

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3969 -103.3857 -115.9188 -3.3505 -7.3575 3.0404

JOB |

Energies

Energy Value Units
SCF Done: -1074.30098051 Eh
Zero-point correction 0.339396 Eh
Thermal correction to Energy 0.360081 Eh
Thermal correction to Enthalpy 0.361026 Eh
Thermal correction to Gibbs Free Energy 0.286444 Eh
Sum of electronic and zero-point Energies -1073.961585 Eh
Sum of electronic and thermal Energies -1073.940899 Eh
Sum of electronic and thermal Enthalpies -1073.939955 Eh
Sum of electronic and thermal Free Energies -1074.014537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9707 -0.0684 -0.8444 1.2884

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8948 -103.5895 -115.7374 -3.3663 -8.0893 3.3472

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