GENERAL INFO

Title: 000047980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 Cl 3 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: -2591.25310833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0857 2.4036 2.5625 5.3886

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7846 -119.4662 -122.5663 -2.0465 -11.7276 -0.0886

JOB |

Energies

Energy Value Units
SCF Done: -2591.25314895 Eh
Zero-point correction 0.078503 Eh
Thermal correction to Energy 0.093804 Eh
Thermal correction to Enthalpy 0.094749 Eh
Thermal correction to Gibbs Free Energy 0.033572 Eh
Sum of electronic and zero-point Energies -2591.174646 Eh
Sum of electronic and thermal Energies -2591.159345 Eh
Sum of electronic and thermal Enthalpies -2591.158400 Eh
Sum of electronic and thermal Free Energies -2591.219577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3471 2.5310 1.9310 5.3882

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4921 -119.2834 -118.7592 -1.6713 -11.9425 0.2298

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