GENERAL INFO

Title: 000118666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 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: -1698.39937208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1998 -0.2262 0.8907 3.3291

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0710 -140.3327 -141.2158 5.8576 0.7731 -4.6754

JOB |

Energies

Energy Value Units
SCF Done: -1698.39920308 Eh
Zero-point correction 0.279897 Eh
Thermal correction to Energy 0.299856 Eh
Thermal correction to Enthalpy 0.300800 Eh
Thermal correction to Gibbs Free Energy 0.226103 Eh
Sum of electronic and zero-point Energies -1698.119306 Eh
Sum of electronic and thermal Energies -1698.099347 Eh
Sum of electronic and thermal Enthalpies -1698.098403 Eh
Sum of electronic and thermal Free Energies -1698.173100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2545 -0.2435 0.6573 3.3291

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3258 -137.5446 -142.6164 3.3329 -3.0508 4.2233

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