GENERAL INFO

Title: 000247674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12ClNOS
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: -1565.80402549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2037 3.8798 -1.5661 4.1889

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3768 -133.1208 -122.6935 7.7620 -3.6119 7.0457

JOB |

Energies

Energy Value Units
SCF Done: -1565.80397971 Eh
Zero-point correction 0.230350 Eh
Thermal correction to Energy 0.246865 Eh
Thermal correction to Enthalpy 0.247809 Eh
Thermal correction to Gibbs Free Energy 0.184634 Eh
Sum of electronic and zero-point Energies -1565.573630 Eh
Sum of electronic and thermal Energies -1565.557115 Eh
Sum of electronic and thermal Enthalpies -1565.556171 Eh
Sum of electronic and thermal Free Energies -1565.619346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6804 2.7647 1.6483 4.1887

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5508 -118.1367 -120.8850 -8.1428 -6.1139 -0.9981

Report data Creative Commons License
This HTML file Creative Commons License