GENERAL INFO

Title: 000207871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 Cl 1 N 1 O 5 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: -2495.34686722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6601 1.2182 -4.2656 8.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1341 -146.8343 -167.6072 2.4268 21.2761 -0.0317

JOB |

Energies

Energy Value Units
SCF Done: -2495.34683652 Eh
Zero-point correction 0.301227 Eh
Thermal correction to Energy 0.328144 Eh
Thermal correction to Enthalpy 0.329088 Eh
Thermal correction to Gibbs Free Energy 0.240156 Eh
Sum of electronic and zero-point Energies -2495.045610 Eh
Sum of electronic and thermal Energies -2495.018692 Eh
Sum of electronic and thermal Enthalpies -2495.017748 Eh
Sum of electronic and thermal Free Energies -2495.106680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7228 1.6303 4.0238 8.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1715 -146.5280 -167.4618 -1.1585 22.3453 -1.5229

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