GENERAL INFO

Title: 000159042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 Cl 1 N 2 O 4 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: -2037.16642069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2640 -3.0611 -1.1585 3.2836

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8199 -139.4612 -146.4067 -8.6943 3.8549 -5.9608

JOB |

Energies

Energy Value Units
SCF Done: -2037.16647406 Eh
Zero-point correction 0.265621 Eh
Thermal correction to Energy 0.287838 Eh
Thermal correction to Enthalpy 0.288783 Eh
Thermal correction to Gibbs Free Energy 0.212352 Eh
Sum of electronic and zero-point Energies -2036.900853 Eh
Sum of electronic and thermal Energies -2036.878636 Eh
Sum of electronic and thermal Enthalpies -2036.877691 Eh
Sum of electronic and thermal Free Energies -2036.954122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2377 2.7382 -1.7977 3.2842

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5520 -141.1317 -148.1932 -5.6288 -3.2982 4.0392

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