GENERAL INFO

Title: 000290120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N2O2S2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1402.68831981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9048 -1.7854 -2.6104 5.8359

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7745 -103.1742 -111.1748 -18.3068 -9.4399 1.2356

JOB |

Energies

Energy Value Units
SCF Done: -1402.68833307 Eh
Zero-point correction 0.154287 Eh
Thermal correction to Energy 0.169086 Eh
Thermal correction to Enthalpy 0.170030 Eh
Thermal correction to Gibbs Free Energy 0.110194 Eh
Sum of electronic and zero-point Energies -1402.534046 Eh
Sum of electronic and thermal Energies -1402.519247 Eh
Sum of electronic and thermal Enthalpies -1402.518303 Eh
Sum of electronic and thermal Free Energies -1402.578139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9845 1.1494 -2.8087 5.8357

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5167 -103.7824 -108.9228 -14.5148 11.8456 -3.7511

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