GENERAL INFO

Title: 000231302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N3O2S2
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: -1459.21327091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0796 -7.0819 1.0912 8.2454

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0686 -110.7793 -111.0364 -3.8416 3.4735 8.7207

JOB |

Energies

Energy Value Units
SCF Done: -1459.21320621 Eh
Zero-point correction 0.195355 Eh
Thermal correction to Energy 0.211807 Eh
Thermal correction to Enthalpy 0.212751 Eh
Thermal correction to Gibbs Free Energy 0.149738 Eh
Sum of electronic and zero-point Energies -1459.017851 Eh
Sum of electronic and thermal Energies -1459.001399 Eh
Sum of electronic and thermal Enthalpies -1459.000455 Eh
Sum of electronic and thermal Free Energies -1459.063468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9733 -6.8735 -2.2262 8.2455

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1575 -107.2952 -112.8653 6.3781 6.6119 -8.5073

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