GENERAL INFO

Title: 000267999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2O6S
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: -1576.54784860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0114 -8.8045 0.0111 8.8045

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4002 -167.9511 -151.7444 -0.0704 24.9816 -0.0038

JOB |

Energies

Energy Value Units
SCF Done: -1576.54786851 Eh
Zero-point correction 0.300193 Eh
Thermal correction to Energy 0.325605 Eh
Thermal correction to Enthalpy 0.326549 Eh
Thermal correction to Gibbs Free Energy 0.239457 Eh
Sum of electronic and zero-point Energies -1576.247675 Eh
Sum of electronic and thermal Energies -1576.222263 Eh
Sum of electronic and thermal Enthalpies -1576.221319 Eh
Sum of electronic and thermal Free Energies -1576.308411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -8.8045 0.0001 8.8045

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7866 -169.3982 -149.3544 -0.0035 28.3405 -0.0006

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