GENERAL INFO

Title: 000214873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21NS
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: -921.833490099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8455 -0.9635 -0.4284 1.3516

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1300 -97.1501 -93.0281 1.3343 -2.2650 2.3613

JOB |

Energies

Energy Value Units
SCF Done: -921.833465879 Eh
Zero-point correction 0.303103 Eh
Thermal correction to Energy 0.320030 Eh
Thermal correction to Enthalpy 0.320974 Eh
Thermal correction to Gibbs Free Energy 0.256647 Eh
Sum of electronic and zero-point Energies -921.530363 Eh
Sum of electronic and thermal Energies -921.513436 Eh
Sum of electronic and thermal Enthalpies -921.512492 Eh
Sum of electronic and thermal Free Energies -921.576819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9172 -0.9324 0.3401 1.3515

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2021 -96.9974 -92.7877 -1.1676 -2.3119 -2.6445

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