GENERAL INFO

Title: 000205851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18NO4PS
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: -1485.66888005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0383 1.6308 0.4089 3.4724

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3622 -102.4931 -124.6723 0.0648 3.1943 -3.4674

JOB |

Energies

Energy Value Units
SCF Done: -1485.66892043 Eh
Zero-point correction 0.274819 Eh
Thermal correction to Energy 0.295301 Eh
Thermal correction to Enthalpy 0.296245 Eh
Thermal correction to Gibbs Free Energy 0.222485 Eh
Sum of electronic and zero-point Energies -1485.394102 Eh
Sum of electronic and thermal Energies -1485.373619 Eh
Sum of electronic and thermal Enthalpies -1485.372675 Eh
Sum of electronic and thermal Free Energies -1485.446436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5491 -2.3229 -0.4198 3.4742

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9184 -104.0750 -124.3669 1.1368 -0.8228 -4.8040

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