GENERAL INFO

Title: 000219048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10ClN3O2S2
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: -1918.51804398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9567 9.4810 0.3455 9.6869

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0020 -126.7875 -129.1189 0.6053 -1.2147 1.9071

JOB |

Energies

Energy Value Units
SCF Done: -1918.51805807 Eh
Zero-point correction 0.184931 Eh
Thermal correction to Energy 0.202380 Eh
Thermal correction to Enthalpy 0.203324 Eh
Thermal correction to Gibbs Free Energy 0.138926 Eh
Sum of electronic and zero-point Energies -1918.333127 Eh
Sum of electronic and thermal Energies -1918.315678 Eh
Sum of electronic and thermal Enthalpies -1918.314734 Eh
Sum of electronic and thermal Free Energies -1918.379132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4695 -9.5733 0.1506 9.6866

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8379 -124.5419 -129.1906 -6.2243 2.0555 2.2754

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