GENERAL INFO

Title: 000112953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 Cl 1 N 1 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: -1718.12322599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.8797 2.6260 0.8290 13.1708

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7073 -127.3429 -152.5669 9.4044 0.9116 -0.5839

JOB |

Energies

Energy Value Units
SCF Done: -1718.12322563 Eh
Zero-point correction 0.265727 Eh
Thermal correction to Energy 0.286230 Eh
Thermal correction to Enthalpy 0.287174 Eh
Thermal correction to Gibbs Free Energy 0.213553 Eh
Sum of electronic and zero-point Energies -1717.857498 Eh
Sum of electronic and thermal Energies -1717.836996 Eh
Sum of electronic and thermal Enthalpies -1717.836052 Eh
Sum of electronic and thermal Free Energies -1717.909672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9447 2.4208 -0.2325 13.1712

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0244 -126.7522 -152.1820 -5.0313 -2.1043 2.6699

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