GENERAL INFO

Title: 000298672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8N4O6S
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: -1528.75925632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -12.8828 0.0066 12.8828

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8846 -131.0875 -147.6628 0.0375 -0.0523 -0.0060

JOB |

Energies

Energy Value Units
SCF Done: -1528.75925632 Eh
Zero-point correction 0.200009 Eh
Thermal correction to Energy 0.219670 Eh
Thermal correction to Enthalpy 0.220614 Eh
Thermal correction to Gibbs Free Energy 0.151461 Eh
Sum of electronic and zero-point Energies -1528.559248 Eh
Sum of electronic and thermal Energies -1528.539586 Eh
Sum of electronic and thermal Enthalpies -1528.538642 Eh
Sum of electronic and thermal Free Energies -1528.607795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0030 12.8828 0.0066 12.8828

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8846 -128.1604 -147.6628 0.0284 0.0523 0.0065

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