GENERAL INFO

Title: 000186018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 2 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: -2013.96296268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0900 -1.9863 1.5393 2.7391

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2253 -152.3953 -143.0626 -8.9491 13.3269 3.8957

JOB |

Energies

Energy Value Units
SCF Done: -2013.96277980 Eh
Zero-point correction 0.284076 Eh
Thermal correction to Energy 0.307748 Eh
Thermal correction to Enthalpy 0.308692 Eh
Thermal correction to Gibbs Free Energy 0.228079 Eh
Sum of electronic and zero-point Energies -2013.678704 Eh
Sum of electronic and thermal Energies -2013.655032 Eh
Sum of electronic and thermal Enthalpies -2013.654087 Eh
Sum of electronic and thermal Free Energies -2013.734701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7793 -0.3665 2.6027 2.7415

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1535 -145.0163 -145.8510 6.2807 -14.7416 1.3364

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