GENERAL INFO

Title: 000207004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8N2O4S
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: -1345.38952739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6816 4.9853 2.0991 6.0375

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4555 -133.6698 -131.3890 -3.1862 -3.9081 0.3415

JOB |

Energies

Energy Value Units
SCF Done: -1345.38950550 Eh
Zero-point correction 0.192690 Eh
Thermal correction to Energy 0.209894 Eh
Thermal correction to Enthalpy 0.210838 Eh
Thermal correction to Gibbs Free Energy 0.144898 Eh
Sum of electronic and zero-point Energies -1345.196816 Eh
Sum of electronic and thermal Energies -1345.179612 Eh
Sum of electronic and thermal Enthalpies -1345.178668 Eh
Sum of electronic and thermal Free Energies -1345.244608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4159 -5.2976 -2.5267 6.0376

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7556 -131.8216 -130.7184 -10.8816 4.0431 -0.5495

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