GENERAL INFO

Title: 000218581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12ClNO3S
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: -1716.08956247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7106 -3.2179 -0.8299 3.3983

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5427 -119.7471 -141.3755 4.2886 4.9809 3.1811

JOB |

Energies

Energy Value Units
SCF Done: -1716.08950746 Eh
Zero-point correction 0.237977 Eh
Thermal correction to Energy 0.256822 Eh
Thermal correction to Enthalpy 0.257767 Eh
Thermal correction to Gibbs Free Energy 0.188871 Eh
Sum of electronic and zero-point Energies -1715.851530 Eh
Sum of electronic and thermal Energies -1715.832685 Eh
Sum of electronic and thermal Enthalpies -1715.831741 Eh
Sum of electronic and thermal Free Energies -1715.900637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3897 3.0097 -0.7471 3.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5805 -122.1040 -141.1059 8.8520 -5.5429 -1.4385

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