GENERAL INFO

Title: 000299033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NOS
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: -1033.89639252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1971 -1.3555 2.6906 3.2418

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0661 -98.8783 -110.4598 2.1860 -5.1325 3.8269

JOB |

Energies

Energy Value Units
SCF Done: -1033.89639478 Eh
Zero-point correction 0.291185 Eh
Thermal correction to Energy 0.309013 Eh
Thermal correction to Enthalpy 0.309957 Eh
Thermal correction to Gibbs Free Energy 0.241817 Eh
Sum of electronic and zero-point Energies -1033.605210 Eh
Sum of electronic and thermal Energies -1033.587381 Eh
Sum of electronic and thermal Enthalpies -1033.586437 Eh
Sum of electronic and thermal Free Energies -1033.654578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1606 1.8586 -2.3892 3.2418

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6912 -99.9820 -108.4036 -3.4426 4.0606 5.0695

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