GENERAL INFO

Title: 000224508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14ClNO5S
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: -1981.75626944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0976 3.1841 -0.5408 4.4750

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6803 -137.6565 -163.5267 18.0699 -11.7664 -5.6072

JOB |

Energies

Energy Value Units
SCF Done: -1981.75629521 Eh
Zero-point correction 0.283155 Eh
Thermal correction to Energy 0.307519 Eh
Thermal correction to Enthalpy 0.308463 Eh
Thermal correction to Gibbs Free Energy 0.225468 Eh
Sum of electronic and zero-point Energies -1981.473141 Eh
Sum of electronic and thermal Energies -1981.448776 Eh
Sum of electronic and thermal Enthalpies -1981.447832 Eh
Sum of electronic and thermal Free Energies -1981.530827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2783 -1.1085 0.6999 4.4746

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1051 -162.4433 -162.4822 -23.7918 13.5804 0.3642

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