GENERAL INFO

Title: 000240849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NS
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: -920.661122371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2766 0.3478 -1.7936 1.8478

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7110 -90.9970 -93.4888 2.5048 3.4099 -2.8859

JOB |

Energies

Energy Value Units
SCF Done: -920.661076232 Eh
Zero-point correction 0.285592 Eh
Thermal correction to Energy 0.300027 Eh
Thermal correction to Enthalpy 0.300971 Eh
Thermal correction to Gibbs Free Energy 0.243194 Eh
Sum of electronic and zero-point Energies -920.375485 Eh
Sum of electronic and thermal Energies -920.361049 Eh
Sum of electronic and thermal Enthalpies -920.360105 Eh
Sum of electronic and thermal Free Energies -920.417882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3659 0.4507 1.7544 1.8480

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9448 -90.7043 -93.1475 -2.4682 3.4925 2.6828

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