GENERAL INFO

Title: 000280976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176210
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: -1533.79293233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6902 0.6421 0.9435 5.8035

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9149 -150.9985 -141.5592 12.4840 -6.8345 -1.0148

JOB |

Energies

Energy Value Units
SCF Done: -1533.79290733 Eh
Zero-point correction 0.218500 Eh
Thermal correction to Energy 0.239968 Eh
Thermal correction to Enthalpy 0.240912 Eh
Thermal correction to Gibbs Free Energy 0.163889 Eh
Sum of electronic and zero-point Energies -1533.574408 Eh
Sum of electronic and thermal Energies -1533.552939 Eh
Sum of electronic and thermal Enthalpies -1533.551995 Eh
Sum of electronic and thermal Free Energies -1533.629019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7689 -0.0247 0.6369 5.8040

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3015 -147.4684 -145.4387 14.8694 -0.4993 -5.8130

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