GENERAL INFO

Title: 000254964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14NO2PS
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: -1180.80980295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8707 5.2791 1.8765 6.2953

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3959 -87.2252 -83.5804 -9.4040 -3.5702 -0.0571

JOB |

Energies

Energy Value Units
SCF Done: -1180.80970351 Eh
Zero-point correction 0.202417 Eh
Thermal correction to Energy 0.216253 Eh
Thermal correction to Enthalpy 0.217197 Eh
Thermal correction to Gibbs Free Energy 0.162367 Eh
Sum of electronic and zero-point Energies -1180.607287 Eh
Sum of electronic and thermal Energies -1180.593451 Eh
Sum of electronic and thermal Enthalpies -1180.592506 Eh
Sum of electronic and thermal Free Energies -1180.647337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7365 4.9493 1.0825 6.2952

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3853 -82.5078 -83.4143 -8.5045 -1.8334 1.4085

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