GENERAL INFO

Title: 000247787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N3O5S
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: -1438.78685485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7984 -6.5173 1.4769 6.7301

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.9839 -121.8050 -140.4819 -9.9919 -12.8175 3.5168

JOB |

Energies

Energy Value Units
SCF Done: -1438.78684390 Eh
Zero-point correction 0.226637 Eh
Thermal correction to Energy 0.247227 Eh
Thermal correction to Enthalpy 0.248171 Eh
Thermal correction to Gibbs Free Energy 0.174149 Eh
Sum of electronic and zero-point Energies -1438.560207 Eh
Sum of electronic and thermal Energies -1438.539617 Eh
Sum of electronic and thermal Enthalpies -1438.538673 Eh
Sum of electronic and thermal Free Energies -1438.612695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6679 6.5396 1.4431 6.7301

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.8174 -121.1548 -140.7007 -14.5453 12.9762 -3.1691

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