GENERAL INFO

Title: 000019568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 Cl 1 N 3 O 5 S 2
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: -2299.61589551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1700 0.4253 -1.0123 1.6045

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4653 -167.5136 -176.0220 19.0840 -6.7782 -25.3799

JOB |

Energies

Energy Value Units
SCF Done: -2299.61582320 Eh
Zero-point correction 0.279227 Eh
Thermal correction to Energy 0.307540 Eh
Thermal correction to Enthalpy 0.308485 Eh
Thermal correction to Gibbs Free Energy 0.215724 Eh
Sum of electronic and zero-point Energies -2299.336596 Eh
Sum of electronic and thermal Energies -2299.308283 Eh
Sum of electronic and thermal Enthalpies -2299.307339 Eh
Sum of electronic and thermal Free Energies -2299.400099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9982 0.6020 1.1017 1.6039

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7621 -161.5093 -175.2487 -16.6910 -3.3902 27.7736

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