GENERAL INFO

Title: 000064186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 N 2 S 1
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: -1015.22082270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5876 -1.4805 0.5779 3.0367

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2135 -107.3561 -104.2961 11.1081 -1.0213 2.5794

JOB |

Energies

Energy Value Units
SCF Done: -1015.22074343 Eh
Zero-point correction 0.330089 Eh
Thermal correction to Energy 0.345524 Eh
Thermal correction to Enthalpy 0.346468 Eh
Thermal correction to Gibbs Free Energy 0.286279 Eh
Sum of electronic and zero-point Energies -1014.890654 Eh
Sum of electronic and thermal Energies -1014.875219 Eh
Sum of electronic and thermal Enthalpies -1014.874275 Eh
Sum of electronic and thermal Free Energies -1014.934465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4281 1.7584 -0.4818 3.0364

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1740 -105.2521 -103.8139 -12.2337 0.2606 1.9221

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