GENERAL INFO

Title: 000285662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O7S
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: -1461.40855214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7917 0.1342 3.7231 6.8865

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0258 -153.0526 -120.0217 -2.9365 15.6393 5.2586

JOB |

Energies

Energy Value Units
SCF Done: -1461.40856896 Eh
Zero-point correction 0.276303 Eh
Thermal correction to Energy 0.298668 Eh
Thermal correction to Enthalpy 0.299612 Eh
Thermal correction to Gibbs Free Energy 0.222052 Eh
Sum of electronic and zero-point Energies -1461.132266 Eh
Sum of electronic and thermal Energies -1461.109901 Eh
Sum of electronic and thermal Enthalpies -1461.108957 Eh
Sum of electronic and thermal Free Energies -1461.186517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0907 -2.4375 2.0955 6.8869

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7337 -141.5071 -135.1438 -14.2864 8.6614 -14.9287

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