GENERAL INFO

Title: 000248711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14Cl2N2O2S
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: -2270.91476468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2657 5.1011 -2.6430 5.8829

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0066 -151.0111 -167.5300 -20.5355 10.4004 0.7967

JOB |

Energies

Energy Value Units
SCF Done: -2270.91478041 Eh
Zero-point correction 0.278106 Eh
Thermal correction to Energy 0.301335 Eh
Thermal correction to Enthalpy 0.302279 Eh
Thermal correction to Gibbs Free Energy 0.221688 Eh
Sum of electronic and zero-point Energies -2270.636675 Eh
Sum of electronic and thermal Energies -2270.613445 Eh
Sum of electronic and thermal Enthalpies -2270.612501 Eh
Sum of electronic and thermal Free Energies -2270.693092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5668 4.6499 2.5288 5.8826

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8296 -140.8540 -166.2676 13.3429 8.5322 2.8423

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