GENERAL INFO

Title: 000214724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17N2O3PS
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: -1388.52076246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6853 3.2397 -0.2492 5.7017

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9230 -109.2702 -108.6657 8.6737 -0.2903 6.5214

JOB |

Energies

Energy Value Units
SCF Done: -1388.52074348 Eh
Zero-point correction 0.255465 Eh
Thermal correction to Energy 0.272677 Eh
Thermal correction to Enthalpy 0.273621 Eh
Thermal correction to Gibbs Free Energy 0.210686 Eh
Sum of electronic and zero-point Energies -1388.265279 Eh
Sum of electronic and thermal Energies -1388.248066 Eh
Sum of electronic and thermal Enthalpies -1388.247122 Eh
Sum of electronic and thermal Free Energies -1388.310057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0276 2.5498 -0.8601 5.7024

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4037 -108.4087 -106.2666 -9.2341 0.7830 -5.0288

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