GENERAL INFO

Title: 000280847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H16NO2PS
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: -1182.00103496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8255 -0.4971 1.5469 1.8225

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6579 -71.5334 -91.5773 -1.4513 -1.2378 -0.6405

JOB |

Energies

Energy Value Units
SCF Done: -1182.00108299 Eh
Zero-point correction 0.221486 Eh
Thermal correction to Energy 0.238123 Eh
Thermal correction to Enthalpy 0.239067 Eh
Thermal correction to Gibbs Free Energy 0.175297 Eh
Sum of electronic and zero-point Energies -1181.779597 Eh
Sum of electronic and thermal Energies -1181.762960 Eh
Sum of electronic and thermal Enthalpies -1181.762016 Eh
Sum of electronic and thermal Free Energies -1181.825786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1202 0.5621 -1.7287 1.8218

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0837 -74.2483 -91.4403 -3.4800 -0.1122 -3.5465

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