GENERAL INFO

Title: 000248859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14ClNOS
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: -1566.96828789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2545 -1.0707 0.8854 1.8719

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9890 -133.6936 -130.6705 10.5051 0.0997 0.1847

JOB |

Energies

Energy Value Units
SCF Done: -1566.96827738 Eh
Zero-point correction 0.253330 Eh
Thermal correction to Energy 0.270435 Eh
Thermal correction to Enthalpy 0.271379 Eh
Thermal correction to Gibbs Free Energy 0.207163 Eh
Sum of electronic and zero-point Energies -1566.714947 Eh
Sum of electronic and thermal Energies -1566.697843 Eh
Sum of electronic and thermal Enthalpies -1566.696899 Eh
Sum of electronic and thermal Free Energies -1566.761114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0604 1.2855 -0.8523 1.8717

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2035 -129.9355 -130.5766 -14.9859 -0.3957 0.4156

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