GENERAL INFO

Title: 000296050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186545
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: -1074.29179640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6665 -1.4784 0.0611 3.0496

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8051 -112.8358 -116.8658 3.9704 2.4622 -0.6634

JOB |

Energies

Energy Value Units
SCF Done: -1074.29175228 Eh
Zero-point correction 0.341763 Eh
Thermal correction to Energy 0.361906 Eh
Thermal correction to Enthalpy 0.362850 Eh
Thermal correction to Gibbs Free Energy 0.288999 Eh
Sum of electronic and zero-point Energies -1073.949990 Eh
Sum of electronic and thermal Energies -1073.929846 Eh
Sum of electronic and thermal Enthalpies -1073.928902 Eh
Sum of electronic and thermal Free Energies -1074.002754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6653 0.0128 1.4826 3.0500

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6916 -116.4011 -112.4307 4.3775 -3.4827 -0.2522

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