GENERAL INFO

Title: 000259083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160509
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: -885.003779034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2852 -0.7334 -0.4921 2.4499

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4708 -90.4989 -88.7972 -6.4052 -0.0767 0.9782

JOB |

Energies

Energy Value Units
SCF Done: -885.003776348 Eh
Zero-point correction 0.322908 Eh
Thermal correction to Energy 0.338984 Eh
Thermal correction to Enthalpy 0.339928 Eh
Thermal correction to Gibbs Free Energy 0.278219 Eh
Sum of electronic and zero-point Energies -884.680868 Eh
Sum of electronic and thermal Energies -884.664793 Eh
Sum of electronic and thermal Enthalpies -884.663848 Eh
Sum of electronic and thermal Free Energies -884.725557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1545 0.9573 -0.6668 2.4501

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9123 -91.9225 -88.7600 -6.4333 0.6243 -0.4732

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