GENERAL INFO

Title: 000087937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 Cl 1 N 1 O 2 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: -1830.46642129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3387 1.9258 -0.8034 6.6733

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8958 -115.6587 -130.0297 11.2282 -1.2871 -6.7066

JOB |

Energies

Energy Value Units
SCF Done: -1830.46649904 Eh
Zero-point correction 0.219992 Eh
Thermal correction to Energy 0.239231 Eh
Thermal correction to Enthalpy 0.240175 Eh
Thermal correction to Gibbs Free Energy 0.168254 Eh
Sum of electronic and zero-point Energies -1830.246507 Eh
Sum of electronic and thermal Energies -1830.227268 Eh
Sum of electronic and thermal Enthalpies -1830.226324 Eh
Sum of electronic and thermal Free Energies -1830.298245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6419 -0.2213 -0.6387 6.6762

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5845 -115.2907 -126.0384 4.8653 1.0118 10.5161

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