GENERAL INFO

Title: 000174593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Cl 3 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: -2770.04568171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3056 0.3883 1.9116 3.0201

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9532 -136.5808 -151.9671 -2.2593 9.4947 -5.7472

JOB |

Energies

Energy Value Units
SCF Done: -2770.04565286 Eh
Zero-point correction 0.197034 Eh
Thermal correction to Energy 0.218010 Eh
Thermal correction to Enthalpy 0.218954 Eh
Thermal correction to Gibbs Free Energy 0.142827 Eh
Sum of electronic and zero-point Energies -2769.848619 Eh
Sum of electronic and thermal Energies -2769.827643 Eh
Sum of electronic and thermal Enthalpies -2769.826699 Eh
Sum of electronic and thermal Free Energies -2769.902826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8223 0.3581 -1.0117 3.0195

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8919 -148.0238 -147.3014 7.9351 -0.4219 11.1638

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