GENERAL INFO

Title: 000155668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 Cl 1 N 2 O 3 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: -1846.69393881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9268 3.8365 -2.5240 6.0422

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0760 -105.7349 -119.4771 -2.7078 -9.0709 6.3741

JOB |

Energies

Energy Value Units
SCF Done: -1846.69389639 Eh
Zero-point correction 0.221849 Eh
Thermal correction to Energy 0.242011 Eh
Thermal correction to Enthalpy 0.242955 Eh
Thermal correction to Gibbs Free Energy 0.170208 Eh
Sum of electronic and zero-point Energies -1846.472047 Eh
Sum of electronic and thermal Energies -1846.451885 Eh
Sum of electronic and thermal Enthalpies -1846.450941 Eh
Sum of electronic and thermal Free Energies -1846.523688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3451 2.0357 -3.6719 6.0421

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3461 -102.0000 -121.5943 -0.8220 -7.4759 3.0284

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