GENERAL INFO

Title: 000299343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20NO4PS
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: -1601.11110620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5165 -0.8458 0.2660 1.0261

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8411 -125.1583 -135.1931 4.3563 -19.1342 -2.0994

JOB |

Energies

Energy Value Units
SCF Done: -1601.11099716 Eh
Zero-point correction 0.316241 Eh
Thermal correction to Energy 0.340006 Eh
Thermal correction to Enthalpy 0.340950 Eh
Thermal correction to Gibbs Free Energy 0.258620 Eh
Sum of electronic and zero-point Energies -1600.794756 Eh
Sum of electronic and thermal Energies -1600.770992 Eh
Sum of electronic and thermal Enthalpies -1600.770047 Eh
Sum of electronic and thermal Free Energies -1600.852377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4760 -0.9004 -0.1281 1.0265

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9204 -125.7637 -133.0861 -7.0235 -19.1261 0.0868

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