GENERAL INFO

Title: 000237351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O6S
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: -1498.09350280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0033 1.2799 -6.9588 7.0756

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8550 -133.3884 -145.4231 0.0319 -0.0392 23.4868

JOB |

Energies

Energy Value Units
SCF Done: -1498.09349986 Eh
Zero-point correction 0.246654 Eh
Thermal correction to Energy 0.267875 Eh
Thermal correction to Enthalpy 0.268819 Eh
Thermal correction to Gibbs Free Energy 0.194976 Eh
Sum of electronic and zero-point Energies -1497.846846 Eh
Sum of electronic and thermal Energies -1497.825625 Eh
Sum of electronic and thermal Enthalpies -1497.824681 Eh
Sum of electronic and thermal Free Energies -1497.898524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 1.4452 -6.9263 7.0755

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8540 -134.4896 -143.7488 -0.0055 0.0008 23.6331

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