GENERAL INFO

Title: 000171030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 Cl 1 N 4 O 4 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: -2034.35015650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3326 -0.3171 -1.8384 2.2927

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5913 -182.5540 -165.5580 5.8866 -23.6218 -4.9678

JOB |

Energies

Energy Value Units
SCF Done: -2034.35009143 Eh
Zero-point correction 0.324166 Eh
Thermal correction to Energy 0.348418 Eh
Thermal correction to Enthalpy 0.349362 Eh
Thermal correction to Gibbs Free Energy 0.267122 Eh
Sum of electronic and zero-point Energies -2034.025925 Eh
Sum of electronic and thermal Energies -2034.001674 Eh
Sum of electronic and thermal Enthalpies -2034.000730 Eh
Sum of electronic and thermal Free Energies -2034.082970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2318 1.7379 -0.8476 2.2926

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8908 -161.7965 -183.7594 23.4493 -1.3150 -0.9505

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