GENERAL INFO

Title: 000258938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9Cl2N2OPS
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: -2305.66569917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9215 2.0094 -0.1461 2.2155

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7524 -148.7353 -120.1664 15.5275 -4.3740 -2.9110

JOB |

Energies

Energy Value Units
SCF Done: -2305.66572409 Eh
Zero-point correction 0.187679 Eh
Thermal correction to Energy 0.205415 Eh
Thermal correction to Enthalpy 0.206359 Eh
Thermal correction to Gibbs Free Energy 0.138758 Eh
Sum of electronic and zero-point Energies -2305.478045 Eh
Sum of electronic and thermal Energies -2305.460309 Eh
Sum of electronic and thermal Enthalpies -2305.459365 Eh
Sum of electronic and thermal Free Energies -2305.526966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2225 2.2035 0.0268 2.2149

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4883 -138.8099 -121.0282 -9.6119 -5.1990 4.6704

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