GENERAL INFO

Title: 000190679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1734.29536987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3072 -2.3615 3.7379 4.4320

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5211 -118.2842 -144.7668 -4.6340 9.4482 0.1778

JOB |

Energies

Energy Value Units
SCF Done: -1734.29536208 Eh
Zero-point correction 0.255419 Eh
Thermal correction to Energy 0.275545 Eh
Thermal correction to Enthalpy 0.276489 Eh
Thermal correction to Gibbs Free Energy 0.202557 Eh
Sum of electronic and zero-point Energies -1734.039943 Eh
Sum of electronic and thermal Energies -1734.019817 Eh
Sum of electronic and thermal Enthalpies -1734.018873 Eh
Sum of electronic and thermal Free Energies -1734.092805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0167 2.1269 -3.8884 4.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1540 -118.3707 -142.8371 3.5910 -10.7583 -1.9637

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