GENERAL INFO

Title: 000111427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 Cl 1 N 1 O 9 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: -2603.85658548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8068 5.5164 -1.7810 7.5304

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2979 -213.4677 -193.5297 -11.0531 -6.7390 -8.0100

JOB |

Energies

Energy Value Units
SCF Done: -2603.85652127 Eh
Zero-point correction 0.283054 Eh
Thermal correction to Energy 0.312363 Eh
Thermal correction to Enthalpy 0.313307 Eh
Thermal correction to Gibbs Free Energy 0.220776 Eh
Sum of electronic and zero-point Energies -2603.573467 Eh
Sum of electronic and thermal Energies -2603.544159 Eh
Sum of electronic and thermal Enthalpies -2603.543214 Eh
Sum of electronic and thermal Free Energies -2603.635746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6502 -7.0343 0.4565 7.5308

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4268 -197.3885 -193.5461 28.3746 15.8778 -4.3700

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