GENERAL INFO

Title: 000232253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19ClN2S
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: -1473.37583288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2325 1.3237 1.0642 3.6516

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3450 -113.1459 -111.4048 1.3694 -7.4330 5.1777

JOB |

Energies

Energy Value Units
SCF Done: -1473.37576353 Eh
Zero-point correction 0.297332 Eh
Thermal correction to Energy 0.313527 Eh
Thermal correction to Enthalpy 0.314471 Eh
Thermal correction to Gibbs Free Energy 0.252380 Eh
Sum of electronic and zero-point Energies -1473.078432 Eh
Sum of electronic and thermal Energies -1473.062237 Eh
Sum of electronic and thermal Enthalpies -1473.061293 Eh
Sum of electronic and thermal Free Energies -1473.123383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2442 -1.3110 1.0439 3.6515

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4554 -111.9610 -111.9148 -0.4620 6.3828 -5.0975

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