GENERAL INFO

Title: 000195253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 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: -1810.29672840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6441 -0.6779 3.8572 4.2475

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6127 -142.2287 -159.0834 -1.7966 -15.3262 0.8179

JOB |

Energies

Energy Value Units
SCF Done: -1810.29674608 Eh
Zero-point correction 0.266222 Eh
Thermal correction to Energy 0.286415 Eh
Thermal correction to Enthalpy 0.287359 Eh
Thermal correction to Gibbs Free Energy 0.215783 Eh
Sum of electronic and zero-point Energies -1810.030524 Eh
Sum of electronic and thermal Energies -1810.010331 Eh
Sum of electronic and thermal Enthalpies -1810.009387 Eh
Sum of electronic and thermal Free Energies -1810.080963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5134 0.7123 -3.9041 4.2473

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3858 -142.7552 -157.7186 4.8823 15.4129 -0.5333

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