GENERAL INFO

Title: 000217539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133704
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: -1074.30307602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5127 0.4881 -1.0156 1.8862

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4536 -105.0622 -111.7199 -4.0952 -12.9978 5.5908

JOB |

Energies

Energy Value Units
SCF Done: -1074.30306556 Eh
Zero-point correction 0.340500 Eh
Thermal correction to Energy 0.360608 Eh
Thermal correction to Enthalpy 0.361552 Eh
Thermal correction to Gibbs Free Energy 0.287482 Eh
Sum of electronic and zero-point Energies -1073.962565 Eh
Sum of electronic and thermal Energies -1073.942458 Eh
Sum of electronic and thermal Enthalpies -1073.941514 Eh
Sum of electronic and thermal Free Energies -1074.015583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5282 -0.2757 1.0711 1.8864

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4508 -103.1943 -113.2474 6.8857 10.7479 3.8953

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