GENERAL INFO

Title: 000289459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N3O5S
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: -1248.54089367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2700 2.5244 5.8585 7.6764

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2568 -107.4983 -108.5529 -26.2721 4.3340 0.1022

JOB |

Energies

Energy Value Units
SCF Done: -1248.54089760 Eh
Zero-point correction 0.200087 Eh
Thermal correction to Energy 0.217180 Eh
Thermal correction to Enthalpy 0.218124 Eh
Thermal correction to Gibbs Free Energy 0.153825 Eh
Sum of electronic and zero-point Energies -1248.340810 Eh
Sum of electronic and thermal Energies -1248.323718 Eh
Sum of electronic and thermal Enthalpies -1248.322774 Eh
Sum of electronic and thermal Free Energies -1248.387073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0811 3.6995 5.3467 7.6765

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3234 -108.9777 -110.3094 -25.1450 10.0122 1.5451

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