GENERAL INFO

Title: 000215549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H22NO4PS
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: -1488.12820826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7618 1.9125 0.0389 4.2203

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6654 -129.1615 -112.1910 -9.0695 -0.3799 7.0117

JOB |

Energies

Energy Value Units
SCF Done: -1488.12824289 Eh
Zero-point correction 0.320215 Eh
Thermal correction to Energy 0.343284 Eh
Thermal correction to Enthalpy 0.344228 Eh
Thermal correction to Gibbs Free Energy 0.263088 Eh
Sum of electronic and zero-point Energies -1487.808028 Eh
Sum of electronic and thermal Energies -1487.784959 Eh
Sum of electronic and thermal Enthalpies -1487.784015 Eh
Sum of electronic and thermal Free Energies -1487.865155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4228 -2.2846 -0.9332 4.2197

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8886 -126.0995 -117.9274 -6.5705 -0.1316 -11.6335

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