GENERAL INFO

Title: 000193740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Cl 1 N 2 O 1 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: -1542.55134312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6027 2.0587 -1.0807 8.9114

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2022 -120.4333 -115.8752 -12.0363 12.5651 7.8793

JOB |

Energies

Energy Value Units
SCF Done: -1542.55136148 Eh
Zero-point correction 0.190229 Eh
Thermal correction to Energy 0.205211 Eh
Thermal correction to Enthalpy 0.206155 Eh
Thermal correction to Gibbs Free Energy 0.147021 Eh
Sum of electronic and zero-point Energies -1542.361133 Eh
Sum of electronic and thermal Energies -1542.346150 Eh
Sum of electronic and thermal Enthalpies -1542.345206 Eh
Sum of electronic and thermal Free Energies -1542.404341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2303 -3.0659 -1.5093 8.9115

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4946 -113.9331 -122.3659 -6.0483 -15.5377 -8.8885

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