GENERAL INFO

Title: 000298930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6N4O5S
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: -1376.41472007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0393 -2.9395 2.4393 6.3234

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6708 -117.8437 -135.5506 6.7861 -7.5186 0.5757

JOB |

Energies

Energy Value Units
SCF Done: -1376.41469175 Eh
Zero-point correction 0.161265 Eh
Thermal correction to Energy 0.178624 Eh
Thermal correction to Enthalpy 0.179568 Eh
Thermal correction to Gibbs Free Energy 0.112181 Eh
Sum of electronic and zero-point Energies -1376.253427 Eh
Sum of electronic and thermal Energies -1376.236068 Eh
Sum of electronic and thermal Enthalpies -1376.235124 Eh
Sum of electronic and thermal Free Energies -1376.302511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4677 2.6962 -1.6802 6.3236

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4239 -135.0423 -120.5595 13.4944 -7.9467 -2.6706

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