GENERAL INFO

Title: 000216558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14ClN2O3PS2
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: -2358.91693799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1860 0.9993 1.8330 2.0959

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6122 -142.7266 -153.3981 4.6528 10.6982 2.1603

JOB |

Energies

Energy Value Units
SCF Done: -2358.91708082 Eh
Zero-point correction 0.242990 Eh
Thermal correction to Energy 0.264559 Eh
Thermal correction to Enthalpy 0.265503 Eh
Thermal correction to Gibbs Free Energy 0.189838 Eh
Sum of electronic and zero-point Energies -2358.674091 Eh
Sum of electronic and thermal Energies -2358.652522 Eh
Sum of electronic and thermal Enthalpies -2358.651578 Eh
Sum of electronic and thermal Free Energies -2358.727243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0470 -1.2957 -1.6472 2.0963

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3136 -143.9756 -153.2563 -5.1086 -9.1882 -0.7686

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