GENERAL INFO

Title: 000285088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H20NO3PS
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: -1335.64395267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2436 0.6141 -3.4415 3.5043

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4507 -101.1739 -106.8833 12.0487 -8.5044 1.2053

JOB |

Energies

Energy Value Units
SCF Done: -1335.64393790 Eh
Zero-point correction 0.281439 Eh
Thermal correction to Energy 0.301869 Eh
Thermal correction to Enthalpy 0.302814 Eh
Thermal correction to Gibbs Free Energy 0.227358 Eh
Sum of electronic and zero-point Energies -1335.362499 Eh
Sum of electronic and thermal Energies -1335.342068 Eh
Sum of electronic and thermal Enthalpies -1335.341124 Eh
Sum of electronic and thermal Free Energies -1335.416580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2043 0.6444 -3.4384 3.5043

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4808 -100.1006 -107.4797 13.0993 -8.7408 1.6237

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