GENERAL INFO

Title: 000054113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 Cl 2 N 1 O 2 P 1 S 1
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: -2138.81322434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5452 -2.1889 -5.1659 5.8194

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8850 -126.7229 -120.5935 7.5393 13.5406 3.8382

JOB |

Energies

Energy Value Units
SCF Done: -2138.81320881 Eh
Zero-point correction 0.214120 Eh
Thermal correction to Energy 0.231172 Eh
Thermal correction to Enthalpy 0.232116 Eh
Thermal correction to Gibbs Free Energy 0.165834 Eh
Sum of electronic and zero-point Energies -2138.599089 Eh
Sum of electronic and thermal Energies -2138.582037 Eh
Sum of electronic and thermal Enthalpies -2138.581093 Eh
Sum of electronic and thermal Free Energies -2138.647374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0118 -2.0071 -5.4629 5.8199

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4864 -128.1677 -109.2152 5.4220 13.3923 4.8022

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