GENERAL INFO

Title: 000184584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Cl 2 N 3 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: -2095.30060977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0208 2.8210 -0.0015 4.1332

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4031 -152.1443 -147.8264 3.6579 0.0071 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -2095.30063013 Eh
Zero-point correction 0.202133 Eh
Thermal correction to Energy 0.219952 Eh
Thermal correction to Enthalpy 0.220896 Eh
Thermal correction to Gibbs Free Energy 0.154015 Eh
Sum of electronic and zero-point Energies -2095.098497 Eh
Sum of electronic and thermal Energies -2095.080678 Eh
Sum of electronic and thermal Enthalpies -2095.079734 Eh
Sum of electronic and thermal Free Energies -2095.146615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9112 2.9346 0.0006 4.1336

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0364 -153.0467 -147.8261 -3.7873 0.0090 0.0018

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