GENERAL INFO

Title: 000280821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176326
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: -1448.79494622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0696 -0.6478 -3.0269 3.0963

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2781 -101.5212 -119.7626 -2.1632 8.4990 -2.3982

JOB |

Energies

Energy Value Units
SCF Done: -1448.79503843 Eh
Zero-point correction 0.287902 Eh
Thermal correction to Energy 0.310553 Eh
Thermal correction to Enthalpy 0.311497 Eh
Thermal correction to Gibbs Free Energy 0.231774 Eh
Sum of electronic and zero-point Energies -1448.507136 Eh
Sum of electronic and thermal Energies -1448.484486 Eh
Sum of electronic and thermal Enthalpies -1448.483541 Eh
Sum of electronic and thermal Free Energies -1448.563265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0361 -0.2910 -3.0826 3.0965

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6947 -101.2617 -121.6614 -4.9838 -7.9390 -3.5929

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