GENERAL INFO

Title: 000261256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9ClNO2PS
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: -1866.13705436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2621 2.1369 -0.6757 2.2564

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1021 -128.2886 -126.8549 -12.5040 -3.8903 6.3134

JOB |

Energies

Energy Value Units
SCF Done: -1866.13700942 Eh
Zero-point correction 0.183719 Eh
Thermal correction to Energy 0.200221 Eh
Thermal correction to Enthalpy 0.201165 Eh
Thermal correction to Gibbs Free Energy 0.136042 Eh
Sum of electronic and zero-point Energies -1865.953291 Eh
Sum of electronic and thermal Energies -1865.936789 Eh
Sum of electronic and thermal Enthalpies -1865.935844 Eh
Sum of electronic and thermal Free Energies -1866.000968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0315 2.2356 -0.2996 2.2558

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1628 -127.6943 -125.0247 -13.5204 -5.1704 5.6677

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