GENERAL INFO

Title: 000014215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 N 1 O 1 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: -920.933658356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4921 -0.6582 0.0329 2.5777

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1689 -90.4040 -90.4771 -5.6460 1.7034 0.0544

JOB |

Energies

Energy Value Units
SCF Done: -920.933671122 Eh
Zero-point correction 0.296778 Eh
Thermal correction to Energy 0.314353 Eh
Thermal correction to Enthalpy 0.315297 Eh
Thermal correction to Gibbs Free Energy 0.248889 Eh
Sum of electronic and zero-point Energies -920.636893 Eh
Sum of electronic and thermal Energies -920.619319 Eh
Sum of electronic and thermal Enthalpies -920.618374 Eh
Sum of electronic and thermal Free Energies -920.684782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5457 -0.4062 0.0161 2.5779

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9322 -89.2732 -90.5030 -6.8254 1.6377 0.0687

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