GENERAL INFO

Title: 000242168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N3O5S
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: -1286.75666074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9752 0.9031 -3.1475 8.6212

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5813 -110.0236 -108.5251 3.2928 2.1247 8.6620

JOB |

Energies

Energy Value Units
SCF Done: -1286.75666101 Eh
Zero-point correction 0.204170 Eh
Thermal correction to Energy 0.221903 Eh
Thermal correction to Enthalpy 0.222847 Eh
Thermal correction to Gibbs Free Energy 0.157247 Eh
Sum of electronic and zero-point Energies -1286.552491 Eh
Sum of electronic and thermal Energies -1286.534758 Eh
Sum of electronic and thermal Enthalpies -1286.533814 Eh
Sum of electronic and thermal Free Energies -1286.599414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0319 -1.6758 2.6479 8.6215

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9414 -110.3837 -107.6691 -1.4859 -0.1736 8.6240

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