GENERAL INFO

Title: 000211127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20NO5PS
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: -1676.16625334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4840 1.0012 0.2206 7.5539

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0854 -120.1312 -147.0469 5.3024 -0.1339 -1.8081

JOB |

Energies

Energy Value Units
SCF Done: -1676.16608293 Eh
Zero-point correction 0.316729 Eh
Thermal correction to Energy 0.340863 Eh
Thermal correction to Enthalpy 0.341807 Eh
Thermal correction to Gibbs Free Energy 0.258006 Eh
Sum of electronic and zero-point Energies -1675.849354 Eh
Sum of electronic and thermal Energies -1675.825220 Eh
Sum of electronic and thermal Enthalpies -1675.824276 Eh
Sum of electronic and thermal Free Energies -1675.908077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4780 0.8601 -0.6482 7.5552

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7529 -119.8825 -147.1228 -4.9840 0.6381 -0.1404

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