GENERAL INFO

Title: 000270030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N3O5S
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: -1247.35004149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1219 -2.1749 -3.8346 6.7579

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2914 -115.2249 -103.9721 -20.0538 -14.2919 -0.7540

JOB |

Energies

Energy Value Units
SCF Done: -1247.35000006 Eh
Zero-point correction 0.176128 Eh
Thermal correction to Energy 0.193625 Eh
Thermal correction to Enthalpy 0.194569 Eh
Thermal correction to Gibbs Free Energy 0.128658 Eh
Sum of electronic and zero-point Energies -1247.173872 Eh
Sum of electronic and thermal Energies -1247.156375 Eh
Sum of electronic and thermal Enthalpies -1247.155431 Eh
Sum of electronic and thermal Free Energies -1247.221342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2457 1.9362 -3.7956 6.7582

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2760 -114.2170 -105.7079 -18.9540 15.1084 1.9610

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