GENERAL INFO

Title: 000280839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H16NOPS
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: -1106.85974544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5456 -0.5304 -2.9451 3.0418

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5236 -72.1280 -90.4692 -2.0693 -1.4492 -4.1131

JOB |

Energies

Energy Value Units
SCF Done: -1106.85978853 Eh
Zero-point correction 0.218411 Eh
Thermal correction to Energy 0.233499 Eh
Thermal correction to Enthalpy 0.234443 Eh
Thermal correction to Gibbs Free Energy 0.175003 Eh
Sum of electronic and zero-point Energies -1106.641377 Eh
Sum of electronic and thermal Energies -1106.626290 Eh
Sum of electronic and thermal Enthalpies -1106.625346 Eh
Sum of electronic and thermal Free Energies -1106.684785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4118 1.9182 2.3239 3.0413

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9593 -81.5418 -80.2225 2.4336 1.0336 -9.0107

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