GENERAL INFO

Title: 000230715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10ClN3O4S2
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: -1992.61087078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3808 -5.5206 0.3643 5.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0997 -119.4665 -123.0141 3.6154 -25.0756 3.6713

JOB |

Energies

Energy Value Units
SCF Done: -1992.61089264 Eh
Zero-point correction 0.178518 Eh
Thermal correction to Energy 0.198352 Eh
Thermal correction to Enthalpy 0.199297 Eh
Thermal correction to Gibbs Free Energy 0.130642 Eh
Sum of electronic and zero-point Energies -1992.432374 Eh
Sum of electronic and thermal Energies -1992.412540 Eh
Sum of electronic and thermal Enthalpies -1992.411596 Eh
Sum of electronic and thermal Free Energies -1992.480250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1357 5.5780 0.3324 5.7022

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8896 -118.0988 -126.4088 3.6178 25.0919 -2.5349

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