GENERAL INFO

Title: 000230686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8N2O6S
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: -1419.32670332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6035 -4.2143 2.0215 5.9019

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3984 -130.2559 -137.4534 -10.0044 18.0680 0.6519

JOB |

Energies

Energy Value Units
SCF Done: -1419.32668706 Eh
Zero-point correction 0.186854 Eh
Thermal correction to Energy 0.205430 Eh
Thermal correction to Enthalpy 0.206374 Eh
Thermal correction to Gibbs Free Energy 0.138013 Eh
Sum of electronic and zero-point Energies -1419.139833 Eh
Sum of electronic and thermal Energies -1419.121258 Eh
Sum of electronic and thermal Enthalpies -1419.120313 Eh
Sum of electronic and thermal Free Energies -1419.188674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3939 -2.0045 -4.3936 5.9025

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4334 -133.9247 -134.2074 -5.1282 19.7023 4.6092

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