GENERAL INFO

Title: 000186415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 Cl 1 N 5 O 6 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: -2240.96573510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9207 2.2483 -2.9913 4.7469

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.6774 -163.9102 -191.8868 26.2622 -5.2408 -4.9534

JOB |

Energies

Energy Value Units
SCF Done: -2240.96573832 Eh
Zero-point correction 0.368551 Eh
Thermal correction to Energy 0.398250 Eh
Thermal correction to Enthalpy 0.399194 Eh
Thermal correction to Gibbs Free Energy 0.303701 Eh
Sum of electronic and zero-point Energies -2240.597187 Eh
Sum of electronic and thermal Energies -2240.567488 Eh
Sum of electronic and thermal Enthalpies -2240.566544 Eh
Sum of electronic and thermal Free Energies -2240.662037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6134 3.2571 3.0532 4.7470

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5601 -186.4800 -194.2276 -29.2400 -4.2192 -1.0312

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