GENERAL INFO

Title: 000215559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18NO4PS
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: -1409.62659841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8276 -2.4446 -0.4107 4.5602

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8057 -95.7002 -116.2238 9.6410 13.8527 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1409.62656181 Eh
Zero-point correction 0.264041 Eh
Thermal correction to Energy 0.284506 Eh
Thermal correction to Enthalpy 0.285450 Eh
Thermal correction to Gibbs Free Energy 0.210342 Eh
Sum of electronic and zero-point Energies -1409.362521 Eh
Sum of electronic and thermal Energies -1409.342056 Eh
Sum of electronic and thermal Enthalpies -1409.341112 Eh
Sum of electronic and thermal Free Energies -1409.416220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9166 2.3329 0.1036 4.5599

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8061 -96.2524 -115.5333 12.5918 -10.3957 3.8842

Report data Creative Commons License
This HTML file Creative Commons License