GENERAL INFO

Title: 000116078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 1 N 1 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: -1827.07817524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5795 0.7361 0.5917 5.6589

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1404 -100.2807 -123.3914 5.2122 -2.1768 4.4781

JOB |

Energies

Energy Value Units
SCF Done: -1827.07817608 Eh
Zero-point correction 0.166677 Eh
Thermal correction to Energy 0.184972 Eh
Thermal correction to Enthalpy 0.185916 Eh
Thermal correction to Gibbs Free Energy 0.116974 Eh
Sum of electronic and zero-point Energies -1826.911499 Eh
Sum of electronic and thermal Energies -1826.893204 Eh
Sum of electronic and thermal Enthalpies -1826.892260 Eh
Sum of electronic and thermal Free Energies -1826.961202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5940 -0.3876 -0.7628 5.6590

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1640 -100.9020 -123.3326 -7.4641 1.6676 4.9861

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