GENERAL INFO

Title: 000215548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H20NO4PS
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: -1448.88086467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6270 -2.5254 0.6667 4.4696

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3886 -102.1633 -125.6988 10.1248 -11.7231 3.8028

JOB |

Energies

Energy Value Units
SCF Done: -1448.88083086 Eh
Zero-point correction 0.291418 Eh
Thermal correction to Energy 0.313251 Eh
Thermal correction to Enthalpy 0.314195 Eh
Thermal correction to Gibbs Free Energy 0.236795 Eh
Sum of electronic and zero-point Energies -1448.589413 Eh
Sum of electronic and thermal Energies -1448.567580 Eh
Sum of electronic and thermal Enthalpies -1448.566636 Eh
Sum of electronic and thermal Free Energies -1448.644036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7384 2.4433 -0.1575 4.4688

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6108 -104.0617 -123.1972 -12.5133 8.5863 7.4655

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