GENERAL INFO

Title: 000210870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6N2O2S2
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: -1325.59406142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4905 0.6781 -0.0923 6.5265

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2605 -86.1999 -92.8335 10.1865 -3.3786 -0.2378

JOB |

Energies

Energy Value Units
SCF Done: -1325.59402281 Eh
Zero-point correction 0.124777 Eh
Thermal correction to Energy 0.137276 Eh
Thermal correction to Enthalpy 0.138220 Eh
Thermal correction to Gibbs Free Energy 0.085344 Eh
Sum of electronic and zero-point Energies -1325.469246 Eh
Sum of electronic and thermal Energies -1325.456747 Eh
Sum of electronic and thermal Enthalpies -1325.455803 Eh
Sum of electronic and thermal Free Energies -1325.508678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4697 0.6463 0.5666 6.5266

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8483 -83.5093 -91.5141 8.7666 -0.5699 -2.2016

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