GENERAL INFO

Title: 000226891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClN2O3S
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: -1732.05827651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1285 3.1283 -0.8338 6.9311

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8592 -141.2683 -136.8715 20.0697 13.1384 -2.8045

JOB |

Energies

Energy Value Units
SCF Done: -1732.05834700 Eh
Zero-point correction 0.225219 Eh
Thermal correction to Energy 0.244455 Eh
Thermal correction to Enthalpy 0.245399 Eh
Thermal correction to Gibbs Free Energy 0.172853 Eh
Sum of electronic and zero-point Energies -1731.833128 Eh
Sum of electronic and thermal Energies -1731.813892 Eh
Sum of electronic and thermal Enthalpies -1731.812948 Eh
Sum of electronic and thermal Free Energies -1731.885494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1380 -2.6667 -1.8048 6.9313

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0121 -145.0615 -136.5026 25.9404 -2.2728 0.8338

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