GENERAL INFO

Title: 000198775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Cl 1 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: -1655.70508009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0882 -5.0311 -2.1598 6.2860

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0260 -134.0937 -131.0355 23.1462 -7.0817 -2.8770

JOB |

Energies

Energy Value Units
SCF Done: -1655.70506212 Eh
Zero-point correction 0.199681 Eh
Thermal correction to Energy 0.216197 Eh
Thermal correction to Enthalpy 0.217141 Eh
Thermal correction to Gibbs Free Energy 0.153995 Eh
Sum of electronic and zero-point Energies -1655.505381 Eh
Sum of electronic and thermal Energies -1655.488865 Eh
Sum of electronic and thermal Enthalpies -1655.487921 Eh
Sum of electronic and thermal Free Energies -1655.551067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4560 4.4446 -2.7954 6.2859

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3467 -128.7051 -130.3964 23.9245 4.7300 4.6470

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