GENERAL INFO

Title: 000028719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 11 Cl 1 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: -1662.75623723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5151 1.1297 1.1568 3.8691

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9171 -141.1480 -143.8462 2.6868 -4.9482 -2.2964

JOB |

Energies

Energy Value Units
SCF Done: -1662.75625157 Eh
Zero-point correction 0.237615 Eh
Thermal correction to Energy 0.254968 Eh
Thermal correction to Enthalpy 0.255912 Eh
Thermal correction to Gibbs Free Energy 0.190747 Eh
Sum of electronic and zero-point Energies -1662.518636 Eh
Sum of electronic and thermal Energies -1662.501284 Eh
Sum of electronic and thermal Enthalpies -1662.500340 Eh
Sum of electronic and thermal Free Energies -1662.565505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4782 -1.4992 0.7913 3.8693

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7010 -143.2423 -142.4737 1.1766 5.8954 2.5743

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