GENERAL INFO

Title: 000268628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8N2O4S2
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: -1667.16086521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0545 2.9138 -3.5889 5.5408

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4670 -151.6248 -138.1491 17.3762 -6.6645 0.3649

JOB |

Energies

Energy Value Units
SCF Done: -1667.16084172 Eh
Zero-point correction 0.179597 Eh
Thermal correction to Energy 0.199064 Eh
Thermal correction to Enthalpy 0.200009 Eh
Thermal correction to Gibbs Free Energy 0.130579 Eh
Sum of electronic and zero-point Energies -1666.981245 Eh
Sum of electronic and thermal Energies -1666.961777 Eh
Sum of electronic and thermal Enthalpies -1666.960833 Eh
Sum of electronic and thermal Free Energies -1667.030262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2685 3.0579 -3.2668 5.5412

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6281 -148.7827 -138.3105 22.1008 -3.7604 -0.9584

Report data Creative Commons License
This HTML file Creative Commons License