GENERAL INFO

Title: 000070871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 N 2 O 6 S 1
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: -1419.34017634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0102 -0.4948 -0.0001 0.4949

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9491 -156.5384 -120.2658 -0.0568 0.0245 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1419.34017635 Eh
Zero-point correction 0.187208 Eh
Thermal correction to Energy 0.205823 Eh
Thermal correction to Enthalpy 0.206767 Eh
Thermal correction to Gibbs Free Energy 0.136577 Eh
Sum of electronic and zero-point Energies -1419.152968 Eh
Sum of electronic and thermal Energies -1419.134353 Eh
Sum of electronic and thermal Enthalpies -1419.133409 Eh
Sum of electronic and thermal Free Energies -1419.203599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0097 -0.4948 0.0000 0.4949

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9490 -156.4361 -120.2658 0.0685 -0.0366 -0.0103

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