GENERAL INFO

Title: 000233161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16ClN3O3S
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1675.44814543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2486 3.3661 -1.7629 4.9992

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8084 -133.2837 -129.1985 -19.4755 4.1195 4.0413

JOB |

Energies

Energy Value Units
SCF Done: -1675.44819402 Eh
Zero-point correction 0.265328 Eh
Thermal correction to Energy 0.287398 Eh
Thermal correction to Enthalpy 0.288342 Eh
Thermal correction to Gibbs Free Energy 0.209838 Eh
Sum of electronic and zero-point Energies -1675.182866 Eh
Sum of electronic and thermal Energies -1675.160796 Eh
Sum of electronic and thermal Enthalpies -1675.159852 Eh
Sum of electronic and thermal Free Energies -1675.238356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9039 1.7303 -3.6837 4.9996

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6720 -126.8118 -134.2378 -11.3928 14.4792 2.2021

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