GENERAL INFO

Title: 000215554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127337
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: -1448.87571596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7544 -2.1912 -1.5627 5.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1868 -103.3188 -115.7362 3.9858 6.8502 0.5568

JOB |

Energies

Energy Value Units
SCF Done: -1448.87578877 Eh
Zero-point correction 0.292376 Eh
Thermal correction to Energy 0.314252 Eh
Thermal correction to Enthalpy 0.315196 Eh
Thermal correction to Gibbs Free Energy 0.236445 Eh
Sum of electronic and zero-point Energies -1448.583413 Eh
Sum of electronic and thermal Energies -1448.561537 Eh
Sum of electronic and thermal Enthalpies -1448.560593 Eh
Sum of electronic and thermal Free Energies -1448.639343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6697 1.9657 2.0437 5.4632

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7828 -103.2213 -115.5311 -3.1210 -5.2049 0.7346

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