GENERAL INFO

Title: 000093926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Cl 1 N 2 O 3 S 1
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: -1809.48123445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0815 0.6116 -3.2659 3.9208

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1787 -140.4187 -149.0379 -1.6268 -12.2381 -4.7680

JOB |

Energies

Energy Value Units
SCF Done: -1809.48124010 Eh
Zero-point correction 0.261453 Eh
Thermal correction to Energy 0.281753 Eh
Thermal correction to Enthalpy 0.282697 Eh
Thermal correction to Gibbs Free Energy 0.212184 Eh
Sum of electronic and zero-point Energies -1809.219787 Eh
Sum of electronic and thermal Energies -1809.199487 Eh
Sum of electronic and thermal Enthalpies -1809.198543 Eh
Sum of electronic and thermal Free Energies -1809.269056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8001 -0.7881 3.3925 3.9205

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7077 -140.4858 -147.1662 1.1385 11.2158 -6.1131

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