GENERAL INFO

Title: 000246178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H24Cl2N3OPS2
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: -2729.22496576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7090 1.6567 -2.2323 4.6351

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5378 -177.1445 -153.1765 -19.2547 2.6424 11.9266

JOB |

Energies

Energy Value Units
SCF Done: -2729.22483004 Eh
Zero-point correction 0.355738 Eh
Thermal correction to Energy 0.381467 Eh
Thermal correction to Enthalpy 0.382412 Eh
Thermal correction to Gibbs Free Energy 0.293667 Eh
Sum of electronic and zero-point Energies -2728.869092 Eh
Sum of electronic and thermal Energies -2728.843363 Eh
Sum of electronic and thermal Enthalpies -2728.842418 Eh
Sum of electronic and thermal Free Energies -2728.931163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1285 -0.0293 2.1081 4.6357

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.2033 -163.9683 -150.9067 10.3529 4.8066 -8.1048

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