GENERAL INFO

Title: 000043972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -1658.18719426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8645 -8.0072 -0.4969 14.3223

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2703 -120.8409 -134.3964 -12.5025 3.5313 -0.7973

JOB |

Energies

Energy Value Units
SCF Done: -1658.18715977 Eh
Zero-point correction 0.257231 Eh
Thermal correction to Energy 0.277327 Eh
Thermal correction to Enthalpy 0.278271 Eh
Thermal correction to Gibbs Free Energy 0.207715 Eh
Sum of electronic and zero-point Energies -1657.929929 Eh
Sum of electronic and thermal Energies -1657.909832 Eh
Sum of electronic and thermal Enthalpies -1657.908888 Eh
Sum of electronic and thermal Free Energies -1657.979445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3001 7.1749 -1.5368 14.3225

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3681 -115.0470 -134.1951 -8.7313 -3.4358 0.5301

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