GENERAL INFO

Title: 000085148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 1 O 4 P 1 S 2
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: -1996.71718409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0938 1.3296 2.8589 5.1672

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4653 -147.8587 -154.3446 -8.9269 13.4899 0.1336

JOB |

Energies

Energy Value Units
SCF Done: -1996.71712703 Eh
Zero-point correction 0.273269 Eh
Thermal correction to Energy 0.295925 Eh
Thermal correction to Enthalpy 0.296869 Eh
Thermal correction to Gibbs Free Energy 0.218804 Eh
Sum of electronic and zero-point Energies -1996.443858 Eh
Sum of electronic and thermal Energies -1996.421202 Eh
Sum of electronic and thermal Enthalpies -1996.420258 Eh
Sum of electronic and thermal Free Energies -1996.498323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1322 -0.6586 -3.0327 5.1678

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0714 -148.5777 -152.9164 11.1252 -9.2301 1.4146

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