GENERAL INFO

Title: 000274799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O7S
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: -1650.49196243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7412 -0.5026 0.1780 2.7925

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7381 -143.3252 -173.8571 -5.5579 8.7867 10.5483

JOB |

Energies

Energy Value Units
SCF Done: -1650.49194635 Eh
Zero-point correction 0.282346 Eh
Thermal correction to Energy 0.306683 Eh
Thermal correction to Enthalpy 0.307627 Eh
Thermal correction to Gibbs Free Energy 0.227236 Eh
Sum of electronic and zero-point Energies -1650.209600 Eh
Sum of electronic and thermal Energies -1650.185263 Eh
Sum of electronic and thermal Enthalpies -1650.184319 Eh
Sum of electronic and thermal Free Energies -1650.264710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7405 0.4949 -0.2124 2.7929

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3063 -140.1192 -177.5361 3.4876 -8.3061 2.5983

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