GENERAL INFO

Title: 000236670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10ClNOS
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: -1526.56251110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9547 -0.4770 0.4258 2.0566

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3020 -120.2974 -120.3300 5.5349 -6.6524 -0.5083

JOB |

Energies

Energy Value Units
SCF Done: -1526.56251197 Eh
Zero-point correction 0.203085 Eh
Thermal correction to Energy 0.218039 Eh
Thermal correction to Enthalpy 0.218984 Eh
Thermal correction to Gibbs Free Energy 0.159441 Eh
Sum of electronic and zero-point Energies -1526.359427 Eh
Sum of electronic and thermal Energies -1526.344473 Eh
Sum of electronic and thermal Enthalpies -1526.343528 Eh
Sum of electronic and thermal Free Energies -1526.403071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9500 -0.3065 0.5779 2.0568

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9958 -120.9102 -119.8148 1.2596 -8.6453 0.0633

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