GENERAL INFO

Title: 000210817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NOS
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: -1071.90234995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5904 1.2933 2.2276 3.0272

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5303 -102.9932 -108.4273 10.6022 2.9270 0.5758

JOB |

Energies

Energy Value Units
SCF Done: -1071.90246383 Eh
Zero-point correction 0.303592 Eh
Thermal correction to Energy 0.318770 Eh
Thermal correction to Enthalpy 0.319714 Eh
Thermal correction to Gibbs Free Energy 0.261366 Eh
Sum of electronic and zero-point Energies -1071.598872 Eh
Sum of electronic and thermal Energies -1071.583694 Eh
Sum of electronic and thermal Enthalpies -1071.582750 Eh
Sum of electronic and thermal Free Energies -1071.641098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5555 1.0169 2.3892 3.0269

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2764 -103.4451 -107.9253 10.3328 4.0353 0.8635

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