GENERAL INFO

Title: 000284367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10ClNO4S
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: -1751.69912869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7260 0.7444 6.1223 6.7429

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6560 -139.9867 -149.3454 -7.3505 3.2813 -6.9006

JOB |

Energies

Energy Value Units
SCF Done: -1751.69902000 Eh
Zero-point correction 0.208905 Eh
Thermal correction to Energy 0.228338 Eh
Thermal correction to Enthalpy 0.229282 Eh
Thermal correction to Gibbs Free Energy 0.158425 Eh
Sum of electronic and zero-point Energies -1751.490115 Eh
Sum of electronic and thermal Energies -1751.470682 Eh
Sum of electronic and thermal Enthalpies -1751.469738 Eh
Sum of electronic and thermal Free Energies -1751.540595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4203 -4.4483 -4.4527 6.7433

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5307 -139.6809 -149.8608 4.1396 -7.4841 -6.4693

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