GENERAL INFO

Title: 000217524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H23NS
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: -885.002522874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0883 -1.0774 -1.5420 2.8106

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2947 -91.1876 -88.3423 5.6465 8.2468 0.7227

JOB |

Energies

Energy Value Units
SCF Done: -885.002544603 Eh
Zero-point correction 0.321788 Eh
Thermal correction to Energy 0.337695 Eh
Thermal correction to Enthalpy 0.338639 Eh
Thermal correction to Gibbs Free Energy 0.276078 Eh
Sum of electronic and zero-point Energies -884.680756 Eh
Sum of electronic and thermal Energies -884.664849 Eh
Sum of electronic and thermal Enthalpies -884.663905 Eh
Sum of electronic and thermal Free Energies -884.726466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0674 -1.0642 1.5789 2.8106

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6228 -91.4038 -88.3705 -5.1069 7.5633 -0.4865

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