GENERAL INFO

Title: 000291136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N3O3S
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: -1288.69428293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7073 1.5909 1.9146 3.0186

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9227 -113.8439 -129.9368 2.5071 8.6503 9.0905

JOB |

Energies

Energy Value Units
SCF Done: -1288.69422358 Eh
Zero-point correction 0.221367 Eh
Thermal correction to Energy 0.238759 Eh
Thermal correction to Enthalpy 0.239703 Eh
Thermal correction to Gibbs Free Energy 0.173498 Eh
Sum of electronic and zero-point Energies -1288.472857 Eh
Sum of electronic and thermal Energies -1288.455465 Eh
Sum of electronic and thermal Enthalpies -1288.454521 Eh
Sum of electronic and thermal Free Energies -1288.520726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3056 -1.6808 0.9862 3.0188

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2057 -109.1485 -133.6962 -6.1781 -6.2536 -1.3471

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