GENERAL INFO

Title: 000290122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N2O6S
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: -1464.91840672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9800 -1.4398 1.9766 6.4607

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2187 -140.0458 -138.3883 -2.9652 -0.3259 8.7733

JOB |

Energies

Energy Value Units
SCF Done: -1464.91850295 Eh
Zero-point correction 0.330261 Eh
Thermal correction to Energy 0.354203 Eh
Thermal correction to Enthalpy 0.355148 Eh
Thermal correction to Gibbs Free Energy 0.275258 Eh
Sum of electronic and zero-point Energies -1464.588242 Eh
Sum of electronic and thermal Energies -1464.564299 Eh
Sum of electronic and thermal Enthalpies -1464.563355 Eh
Sum of electronic and thermal Free Energies -1464.643245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3538 2.0703 2.9651 6.4607

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6667 -138.1091 -140.7359 -2.5437 1.7464 -8.8114

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