GENERAL INFO

Title: 000224188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10NO3PS
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: -1215.46491453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5176 -3.8771 1.3158 6.8707

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2000 -77.2628 -86.5209 -10.4800 -0.0125 -0.2336

JOB |

Energies

Energy Value Units
SCF Done: -1215.46487800 Eh
Zero-point correction 0.151711 Eh
Thermal correction to Energy 0.166880 Eh
Thermal correction to Enthalpy 0.167825 Eh
Thermal correction to Gibbs Free Energy 0.106546 Eh
Sum of electronic and zero-point Energies -1215.313167 Eh
Sum of electronic and thermal Energies -1215.297998 Eh
Sum of electronic and thermal Enthalpies -1215.297053 Eh
Sum of electronic and thermal Free Energies -1215.358332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1893 2.6599 -3.6353 6.8716

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2611 -74.4861 -88.4009 10.2196 -2.7708 0.9544

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