GENERAL INFO

Title: 000066673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -1902.13039717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1691 3.6464 2.5995 4.4813

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9455 -147.4190 -137.8113 -12.9381 -10.9006 -14.1258

JOB |

Energies

Energy Value Units
SCF Done: -1902.13033709 Eh
Zero-point correction 0.218130 Eh
Thermal correction to Energy 0.239668 Eh
Thermal correction to Enthalpy 0.240612 Eh
Thermal correction to Gibbs Free Energy 0.163568 Eh
Sum of electronic and zero-point Energies -1901.912207 Eh
Sum of electronic and thermal Energies -1901.890669 Eh
Sum of electronic and thermal Enthalpies -1901.889725 Eh
Sum of electronic and thermal Free Energies -1901.966769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0785 2.6815 -3.4250 4.4816

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8129 -137.7234 -154.5144 5.8253 -15.1432 15.7240

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