GENERAL INFO

Title: 000198309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 Cl 2 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: -2610.73170821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5472 0.4927 0.9882 1.9008

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0255 -147.7257 -173.9303 20.0785 6.7790 7.2008

JOB |

Energies

Energy Value Units
SCF Done: -2610.73158939 Eh
Zero-point correction 0.272438 Eh
Thermal correction to Energy 0.297729 Eh
Thermal correction to Enthalpy 0.298673 Eh
Thermal correction to Gibbs Free Energy 0.211532 Eh
Sum of electronic and zero-point Energies -2610.459151 Eh
Sum of electronic and thermal Energies -2610.433860 Eh
Sum of electronic and thermal Enthalpies -2610.432916 Eh
Sum of electronic and thermal Free Energies -2610.520058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5382 -0.1137 1.1112 1.9010

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3954 -159.5123 -163.6929 14.8337 -14.8384 -13.8132

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