GENERAL INFO

Title: 000227702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12ClN3O4S
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: -1748.25852636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7133 -1.5674 4.7713 5.0725

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4938 -152.9129 -128.6700 1.7382 2.9731 5.0594

JOB |

Energies

Energy Value Units
SCF Done: -1748.25847117 Eh
Zero-point correction 0.226301 Eh
Thermal correction to Energy 0.245730 Eh
Thermal correction to Enthalpy 0.246674 Eh
Thermal correction to Gibbs Free Energy 0.174667 Eh
Sum of electronic and zero-point Energies -1748.032170 Eh
Sum of electronic and thermal Energies -1748.012741 Eh
Sum of electronic and thermal Enthalpies -1748.011797 Eh
Sum of electronic and thermal Free Energies -1748.083804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9227 0.1764 4.9845 5.0722

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1324 -148.2521 -132.5308 3.1308 -0.6127 -10.3205

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