GENERAL INFO

Title: 000087461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 Cl 1 N 1 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: -2131.67437249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7824 3.2634 -1.4476 5.9680

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.7780 -187.0417 -181.8843 6.3467 -14.9068 -2.1305

JOB |

Energies

Energy Value Units
SCF Done: -2131.67435667 Eh
Zero-point correction 0.276836 Eh
Thermal correction to Energy 0.302163 Eh
Thermal correction to Enthalpy 0.303107 Eh
Thermal correction to Gibbs Free Energy 0.218008 Eh
Sum of electronic and zero-point Energies -2131.397521 Eh
Sum of electronic and thermal Energies -2131.372194 Eh
Sum of electronic and thermal Enthalpies -2131.371249 Eh
Sum of electronic and thermal Free Energies -2131.456349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9097 -3.0816 -1.4200 5.9680

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.6168 -185.8378 -182.3688 1.8927 14.1886 3.0125

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