GENERAL INFO

Title: 000089137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 21 N 1 O 6 P 2 S 1
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: -1902.82702490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0675 -2.4756 -0.7229 4.0076

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0521 -131.1861 -133.4013 9.4727 -16.4096 5.5340

JOB |

Energies

Energy Value Units
SCF Done: -1902.82679470 Eh
Zero-point correction 0.304056 Eh
Thermal correction to Energy 0.329349 Eh
Thermal correction to Enthalpy 0.330293 Eh
Thermal correction to Gibbs Free Energy 0.246653 Eh
Sum of electronic and zero-point Energies -1902.522739 Eh
Sum of electronic and thermal Energies -1902.497446 Eh
Sum of electronic and thermal Enthalpies -1902.496502 Eh
Sum of electronic and thermal Free Energies -1902.580141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0642 -2.1924 -1.3669 4.0080

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0870 -133.4408 -130.1350 12.6408 -13.8870 5.5141

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