GENERAL INFO

Title: 000236063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8ClN3O5S
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: -1782.78886896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8490 3.3145 -4.0575 5.5559

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6206 -137.9007 -129.8980 -21.4953 6.9102 -4.3952

JOB |

Energies

Energy Value Units
SCF Done: -1782.78881966 Eh
Zero-point correction 0.176836 Eh
Thermal correction to Energy 0.196602 Eh
Thermal correction to Enthalpy 0.197546 Eh
Thermal correction to Gibbs Free Energy 0.125105 Eh
Sum of electronic and zero-point Energies -1782.611983 Eh
Sum of electronic and thermal Energies -1782.592218 Eh
Sum of electronic and thermal Enthalpies -1782.591274 Eh
Sum of electronic and thermal Free Energies -1782.663714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3288 -4.5776 -2.1194 5.5560

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6474 -138.8362 -134.7669 -19.2264 0.3578 7.8344

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