GENERAL INFO

Title: 000026550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 Cl 1 N 2 O 6 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: -2148.79679137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6551 -0.2173 -2.6441 8.1018

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1661 -202.7300 -172.9877 -33.2049 -6.2854 -9.1753

JOB |

Energies

Energy Value Units
SCF Done: -2148.79675265 Eh
Zero-point correction 0.285953 Eh
Thermal correction to Energy 0.311970 Eh
Thermal correction to Enthalpy 0.312914 Eh
Thermal correction to Gibbs Free Energy 0.224599 Eh
Sum of electronic and zero-point Energies -2148.510800 Eh
Sum of electronic and thermal Energies -2148.484783 Eh
Sum of electronic and thermal Enthalpies -2148.483839 Eh
Sum of electronic and thermal Free Energies -2148.572153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5868 0.5747 -2.7825 8.1014

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6528 -205.8170 -173.6867 -29.7191 4.7592 11.4290

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