GENERAL INFO

Title: 000019734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Cl 1 N 2 O 4 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: -1691.72207808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2795 -1.8871 -2.9275 3.7106

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1436 -138.5198 -120.9047 -6.5947 -15.7973 -3.3794

JOB |

Energies

Energy Value Units
SCF Done: -1691.72207067 Eh
Zero-point correction 0.185479 Eh
Thermal correction to Energy 0.204526 Eh
Thermal correction to Enthalpy 0.205471 Eh
Thermal correction to Gibbs Free Energy 0.136656 Eh
Sum of electronic and zero-point Energies -1691.536592 Eh
Sum of electronic and thermal Energies -1691.517544 Eh
Sum of electronic and thermal Enthalpies -1691.516600 Eh
Sum of electronic and thermal Free Energies -1691.585415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1654 2.0392 2.8727 3.7106

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9633 -139.0042 -122.1070 6.3370 14.1884 -3.0353

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