GENERAL INFO

Title: 000210811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6N2O3S3
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: -1684.38723764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9563 -1.4484 1.2825 5.3205

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8089 -94.6496 -86.4971 -3.4788 -0.4405 -0.6839

JOB |

Energies

Energy Value Units
SCF Done: -1684.38724022 Eh
Zero-point correction 0.108245 Eh
Thermal correction to Energy 0.122130 Eh
Thermal correction to Enthalpy 0.123074 Eh
Thermal correction to Gibbs Free Energy 0.065714 Eh
Sum of electronic and zero-point Energies -1684.278995 Eh
Sum of electronic and thermal Energies -1684.265110 Eh
Sum of electronic and thermal Enthalpies -1684.264166 Eh
Sum of electronic and thermal Free Energies -1684.321527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9199 0.6808 -1.9052 5.3196

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0766 -92.2962 -88.8748 3.7567 -1.7527 3.5405

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