GENERAL INFO

Title: 000029234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 Cl 1 N 2 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: -1847.78583431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7024 1.6977 -1.5154 8.0316

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7293 -135.6954 -148.0078 0.0510 21.5326 -3.6932

JOB |

Energies

Energy Value Units
SCF Done: -1847.78584984 Eh
Zero-point correction 0.293783 Eh
Thermal correction to Energy 0.316478 Eh
Thermal correction to Enthalpy 0.317422 Eh
Thermal correction to Gibbs Free Energy 0.240418 Eh
Sum of electronic and zero-point Energies -1847.492067 Eh
Sum of electronic and thermal Energies -1847.469372 Eh
Sum of electronic and thermal Enthalpies -1847.468428 Eh
Sum of electronic and thermal Free Energies -1847.545432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6280 -1.9487 1.5890 8.0318

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5022 -136.0490 -148.5870 0.4031 -21.2265 -2.7409

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