GENERAL INFO

Title: 000247772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21NS
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: -883.798364548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0083 2.0627 -1.2989 2.6379

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2888 -88.4398 -102.0965 -8.4664 6.0046 4.0978

JOB |

Energies

Energy Value Units
SCF Done: -883.798376734 Eh
Zero-point correction 0.297330 Eh
Thermal correction to Energy 0.314753 Eh
Thermal correction to Enthalpy 0.315697 Eh
Thermal correction to Gibbs Free Energy 0.248692 Eh
Sum of electronic and zero-point Energies -883.501047 Eh
Sum of electronic and thermal Energies -883.483624 Eh
Sum of electronic and thermal Enthalpies -883.482680 Eh
Sum of electronic and thermal Free Energies -883.549685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1819 -1.9206 1.3681 2.6377

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5670 -104.0032 -88.7181 -7.8274 4.5516 -0.3531

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