GENERAL INFO

Title: 000004793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4700
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: -2418.02184935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7399 -3.3572 2.0474 4.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4706 -142.0887 -161.8515 -1.4750 -4.1973 -7.3036

JOB |

Energies

Energy Value Units
SCF Done: -2418.02186101 Eh
Zero-point correction 0.258738 Eh
Thermal correction to Energy 0.282588 Eh
Thermal correction to Enthalpy 0.283532 Eh
Thermal correction to Gibbs Free Energy 0.200922 Eh
Sum of electronic and zero-point Energies -2417.763123 Eh
Sum of electronic and thermal Energies -2417.739273 Eh
Sum of electronic and thermal Enthalpies -2417.738329 Eh
Sum of electronic and thermal Free Energies -2417.820939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0868 -3.3331 -2.2157 4.0033

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2619 -143.4749 -160.2995 -1.2807 -5.0130 7.7662

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