GENERAL INFO

Title: 000287261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9N3O2S
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: -1098.01130608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5956 3.9626 -5.4471 10.9205

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4506 -98.2781 -106.4275 -12.6642 -1.1069 -1.0162

JOB |

Energies

Energy Value Units
SCF Done: -1098.01125652 Eh
Zero-point correction 0.172904 Eh
Thermal correction to Energy 0.189213 Eh
Thermal correction to Enthalpy 0.190157 Eh
Thermal correction to Gibbs Free Energy 0.126917 Eh
Sum of electronic and zero-point Energies -1097.838352 Eh
Sum of electronic and thermal Energies -1097.822044 Eh
Sum of electronic and thermal Enthalpies -1097.821099 Eh
Sum of electronic and thermal Free Energies -1097.884340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7498 -0.8590 -6.4776 10.9204

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2445 -104.4003 -101.3479 -11.8828 -6.3969 3.5800

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