GENERAL INFO

Title: 000221504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClN2S2
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: -1752.42822473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1032 -2.7450 0.4582 2.9937

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5693 -106.3652 -107.8322 8.9626 -2.6358 9.5198

JOB |

Energies

Energy Value Units
SCF Done: -1752.42821858 Eh
Zero-point correction 0.192615 Eh
Thermal correction to Energy 0.207582 Eh
Thermal correction to Enthalpy 0.208526 Eh
Thermal correction to Gibbs Free Energy 0.147683 Eh
Sum of electronic and zero-point Energies -1752.235603 Eh
Sum of electronic and thermal Energies -1752.220637 Eh
Sum of electronic and thermal Enthalpies -1752.219692 Eh
Sum of electronic and thermal Free Energies -1752.280536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3269 1.9728 1.8189 2.9935

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4527 -99.7875 -114.5146 7.5658 6.5266 -4.3053

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