GENERAL INFO

Title: 000155669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -1807.44513541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4679 -0.5648 2.2463 5.9382

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4236 -109.8248 -101.4561 1.5163 6.5672 7.0890

JOB |

Energies

Energy Value Units
SCF Done: -1807.44508953 Eh
Zero-point correction 0.194562 Eh
Thermal correction to Energy 0.213277 Eh
Thermal correction to Enthalpy 0.214221 Eh
Thermal correction to Gibbs Free Energy 0.143553 Eh
Sum of electronic and zero-point Energies -1807.250528 Eh
Sum of electronic and thermal Energies -1807.231812 Eh
Sum of electronic and thermal Enthalpies -1807.230868 Eh
Sum of electronic and thermal Free Energies -1807.301537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7812 1.1697 -0.6869 5.9382

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9796 -97.7500 -110.9007 -1.7468 -0.3309 5.9755

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