GENERAL INFO

Title: 000154713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Cl 2 N 2 O 2 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: -2154.23168842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7431 -6.2289 2.2473 8.1453

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4756 -163.0504 -135.6136 -26.4311 2.8080 4.0250

JOB |

Energies

Energy Value Units
SCF Done: -2154.23168152 Eh
Zero-point correction 0.215539 Eh
Thermal correction to Energy 0.235250 Eh
Thermal correction to Enthalpy 0.236195 Eh
Thermal correction to Gibbs Free Energy 0.164740 Eh
Sum of electronic and zero-point Energies -2154.016143 Eh
Sum of electronic and thermal Energies -2153.996431 Eh
Sum of electronic and thermal Enthalpies -2153.995487 Eh
Sum of electronic and thermal Free Energies -2154.066941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9914 6.5347 2.7758 8.1449

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7401 -151.8373 -139.5702 -29.3790 -11.1340 -9.7224

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