GENERAL INFO

Title: 000183388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 3 O 4 S 1
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: -1097.35703395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4398 2.6396 0.0228 5.1652

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0784 -107.1760 -95.4274 0.4659 -0.0261 -0.0916

JOB |

Energies

Energy Value Units
SCF Done: -1097.35701001 Eh
Zero-point correction 0.183187 Eh
Thermal correction to Energy 0.197664 Eh
Thermal correction to Enthalpy 0.198608 Eh
Thermal correction to Gibbs Free Energy 0.140922 Eh
Sum of electronic and zero-point Energies -1097.173823 Eh
Sum of electronic and thermal Energies -1097.159346 Eh
Sum of electronic and thermal Enthalpies -1097.158402 Eh
Sum of electronic and thermal Free Energies -1097.216088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5830 2.3825 -0.0058 5.1653

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2301 -106.2206 -95.4267 0.3160 -0.0250 0.0094

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