GENERAL INFO

Title: 000184553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 Cl 1 N 3 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: -1750.30264935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7241 -3.0421 0.0006 3.1271

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3965 -145.6778 -147.7549 -4.2307 -0.0011 0.0103

JOB |

Energies

Energy Value Units
SCF Done: -1750.30269622 Eh
Zero-point correction 0.243197 Eh
Thermal correction to Energy 0.262403 Eh
Thermal correction to Enthalpy 0.263348 Eh
Thermal correction to Gibbs Free Energy 0.193994 Eh
Sum of electronic and zero-point Energies -1750.059499 Eh
Sum of electronic and thermal Energies -1750.040293 Eh
Sum of electronic and thermal Enthalpies -1750.039349 Eh
Sum of electronic and thermal Free Energies -1750.108702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8254 3.0165 -0.0011 3.1274

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7656 -145.9994 -147.7553 -1.8537 0.0064 -0.0108

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