GENERAL INFO

Title: 000162367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 Cl 1 N 2 O 3 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: -1847.49417120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3650 -0.4074 0.4581 1.4963

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0712 -154.3008 -152.6370 11.6486 9.2074 -1.9577

JOB |

Energies

Energy Value Units
SCF Done: -1847.49413940 Eh
Zero-point correction 0.265782 Eh
Thermal correction to Energy 0.286475 Eh
Thermal correction to Enthalpy 0.287419 Eh
Thermal correction to Gibbs Free Energy 0.214555 Eh
Sum of electronic and zero-point Energies -1847.228357 Eh
Sum of electronic and thermal Energies -1847.207664 Eh
Sum of electronic and thermal Enthalpies -1847.206720 Eh
Sum of electronic and thermal Free Energies -1847.279585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4215 -0.0657 -0.4630 1.4965

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4567 -147.6243 -152.6158 -7.7655 -9.0340 1.0596

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