GENERAL INFO

Title: 000059427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 Cl 1 N 1 O 5 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: -1983.97551273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9781 2.0404 -1.4882 7.4211

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5714 -183.8071 -164.6398 2.1744 6.6845 5.3226

JOB |

Energies

Energy Value Units
SCF Done: -1983.97552411 Eh
Zero-point correction 0.324357 Eh
Thermal correction to Energy 0.351116 Eh
Thermal correction to Enthalpy 0.352060 Eh
Thermal correction to Gibbs Free Energy 0.262201 Eh
Sum of electronic and zero-point Energies -1983.651168 Eh
Sum of electronic and thermal Energies -1983.624408 Eh
Sum of electronic and thermal Enthalpies -1983.623464 Eh
Sum of electronic and thermal Free Energies -1983.713323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1280 -1.1668 -1.7028 7.4208

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2874 -165.3185 -181.4959 8.4693 -2.1151 -8.2535

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