GENERAL INFO

Title: 000179266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 Cl 1 N 1 O 4 P 1 S 2
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: -2418.01817525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4064 1.4018 -0.9158 4.7138

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8232 -146.4587 -169.9670 -3.4678 1.5577 12.6250

JOB |

Energies

Energy Value Units
SCF Done: -2418.01823822 Eh
Zero-point correction 0.257533 Eh
Thermal correction to Energy 0.280700 Eh
Thermal correction to Enthalpy 0.281644 Eh
Thermal correction to Gibbs Free Energy 0.201628 Eh
Sum of electronic and zero-point Energies -2417.760705 Eh
Sum of electronic and thermal Energies -2417.737538 Eh
Sum of electronic and thermal Enthalpies -2417.736594 Eh
Sum of electronic and thermal Free Energies -2417.816611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1758 -2.1860 -0.0339 4.7135

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4746 -170.5468 -148.4860 -3.4188 3.7814 -13.7832

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