GENERAL INFO

Title: 000154709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 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: -1694.85633467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0221 7.6320 0.2927 9.1408

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7712 -150.5729 -122.6043 -20.2363 1.0983 -0.4233

JOB |

Energies

Energy Value Units
SCF Done: -1694.85637848 Eh
Zero-point correction 0.225101 Eh
Thermal correction to Energy 0.243519 Eh
Thermal correction to Enthalpy 0.244463 Eh
Thermal correction to Gibbs Free Energy 0.176551 Eh
Sum of electronic and zero-point Energies -1694.631277 Eh
Sum of electronic and thermal Energies -1694.612860 Eh
Sum of electronic and thermal Enthalpies -1694.611916 Eh
Sum of electronic and thermal Free Energies -1694.679828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3973 -7.8155 1.7694 9.1406

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9326 -142.7970 -126.0060 -23.4969 6.6035 9.2414

Report data Creative Commons License
This HTML file Creative Commons License