GENERAL INFO

Title: 000280908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N3O3S
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: -1098.34817610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4574 4.2454 2.9921 8.2870

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8494 -92.4768 -100.8504 -15.0091 15.9532 -1.8305

JOB |

Energies

Energy Value Units
SCF Done: -1098.34818079 Eh
Zero-point correction 0.191679 Eh
Thermal correction to Energy 0.208058 Eh
Thermal correction to Enthalpy 0.209002 Eh
Thermal correction to Gibbs Free Energy 0.146415 Eh
Sum of electronic and zero-point Energies -1098.156502 Eh
Sum of electronic and thermal Energies -1098.140123 Eh
Sum of electronic and thermal Enthalpies -1098.139179 Eh
Sum of electronic and thermal Free Energies -1098.201766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4781 4.2618 2.9230 8.2869

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0298 -92.8224 -101.2147 -15.5456 15.7282 -1.8405

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