GENERAL INFO

Title: 000219329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16Cl2NPS
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: -1989.75870656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6833 -0.7786 -0.8691 5.8018

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8887 -106.1411 -107.5520 1.7416 0.6815 1.8317

JOB |

Energies

Energy Value Units
SCF Done: -1989.75871164 Eh
Zero-point correction 0.226289 Eh
Thermal correction to Energy 0.243607 Eh
Thermal correction to Enthalpy 0.244551 Eh
Thermal correction to Gibbs Free Energy 0.177207 Eh
Sum of electronic and zero-point Energies -1989.532422 Eh
Sum of electronic and thermal Energies -1989.515105 Eh
Sum of electronic and thermal Enthalpies -1989.514161 Eh
Sum of electronic and thermal Free Energies -1989.581505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6738 0.8550 0.8591 5.8018

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6076 -106.1188 -107.5381 -1.0268 0.3900 1.8550

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