GENERAL INFO

Title: 000260457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8ClN3O4S
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: -1745.64291470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1703 5.1809 0.0088 5.1837

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.7933 -119.2725 -139.7320 -44.1117 -0.0136 0.0283

JOB |

Energies

Energy Value Units
SCF Done: -1745.64290466 Eh
Zero-point correction 0.177929 Eh
Thermal correction to Energy 0.195937 Eh
Thermal correction to Enthalpy 0.196881 Eh
Thermal correction to Gibbs Free Energy 0.129062 Eh
Sum of electronic and zero-point Energies -1745.464975 Eh
Sum of electronic and thermal Energies -1745.446968 Eh
Sum of electronic and thermal Enthalpies -1745.446023 Eh
Sum of electronic and thermal Free Energies -1745.513843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0827 5.1830 -0.0034 5.1837

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.2743 -118.8131 -139.7320 45.2816 0.0224 0.0009

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