GENERAL INFO

Title: 000293024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9N3O2S
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: -1060.05989341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0153 -3.3699 -3.1142 5.0115

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2854 -92.9248 -102.1206 15.6039 -4.5072 -4.0805

JOB |

Energies

Energy Value Units
SCF Done: -1060.05990262 Eh
Zero-point correction 0.172344 Eh
Thermal correction to Energy 0.185514 Eh
Thermal correction to Enthalpy 0.186458 Eh
Thermal correction to Gibbs Free Energy 0.130931 Eh
Sum of electronic and zero-point Energies -1059.887559 Eh
Sum of electronic and thermal Energies -1059.874388 Eh
Sum of electronic and thermal Enthalpies -1059.873444 Eh
Sum of electronic and thermal Free Energies -1059.928971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7288 3.6468 -2.0917 5.0121

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8438 -91.1195 -99.3563 14.8789 6.3227 7.4131

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