GENERAL INFO

Title: 000262359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N2O7S
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: -1533.72404922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9278 2.0093 -1.9152 4.0345

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2442 -160.8403 -149.0665 6.3914 -0.0390 -2.5942

JOB |

Energies

Energy Value Units
SCF Done: -1533.72402779 Eh
Zero-point correction 0.216176 Eh
Thermal correction to Energy 0.238292 Eh
Thermal correction to Enthalpy 0.239236 Eh
Thermal correction to Gibbs Free Energy 0.161116 Eh
Sum of electronic and zero-point Energies -1533.507852 Eh
Sum of electronic and thermal Energies -1533.485736 Eh
Sum of electronic and thermal Enthalpies -1533.484792 Eh
Sum of electronic and thermal Free Energies -1533.562912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1132 1.8062 -1.8223 4.0342

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5556 -157.9415 -149.1818 14.1021 1.2374 -3.4110

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