GENERAL INFO

Title: 000246413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17Cl3NOPS
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: -2563.48669361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6229 3.5378 -2.7682 5.2018

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0511 -151.7136 -128.2862 -1.0077 -7.4018 6.5930

JOB |

Energies

Energy Value Units
SCF Done: -2563.48667107 Eh
Zero-point correction 0.247291 Eh
Thermal correction to Energy 0.268479 Eh
Thermal correction to Enthalpy 0.269423 Eh
Thermal correction to Gibbs Free Energy 0.192316 Eh
Sum of electronic and zero-point Energies -2563.239380 Eh
Sum of electronic and thermal Energies -2563.218192 Eh
Sum of electronic and thermal Enthalpies -2563.217248 Eh
Sum of electronic and thermal Free Energies -2563.294355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2801 3.8016 1.3583 5.2016

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5214 -153.1576 -124.8299 -2.5301 -7.2095 -0.9299

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