GENERAL INFO

Title: 000265578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11N3O3S
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: -1022.40422236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4259 2.2025 -4.9286 6.9807

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0399 -81.5882 -81.6747 14.2116 0.1162 -1.0631

JOB |

Energies

Energy Value Units
SCF Done: -1022.40420068 Eh
Zero-point correction 0.180134 Eh
Thermal correction to Energy 0.195717 Eh
Thermal correction to Enthalpy 0.196662 Eh
Thermal correction to Gibbs Free Energy 0.133431 Eh
Sum of electronic and zero-point Energies -1022.224067 Eh
Sum of electronic and thermal Energies -1022.208483 Eh
Sum of electronic and thermal Enthalpies -1022.207539 Eh
Sum of electronic and thermal Free Energies -1022.270769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0706 1.6755 -4.4959 6.9808

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6787 -86.2325 -82.5500 12.4100 2.4893 -1.2902

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