GENERAL INFO

Title: 000240289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18ClN5O5S
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: -2202.85973391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4373 -3.1664 -4.3702 5.9216

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.2402 -177.6293 -200.0808 -20.1442 8.7629 6.6471

JOB |

Energies

Energy Value Units
SCF Done: -2202.85969584 Eh
Zero-point correction 0.350397 Eh
Thermal correction to Energy 0.377751 Eh
Thermal correction to Enthalpy 0.378695 Eh
Thermal correction to Gibbs Free Energy 0.289618 Eh
Sum of electronic and zero-point Energies -2202.509299 Eh
Sum of electronic and thermal Energies -2202.481945 Eh
Sum of electronic and thermal Enthalpies -2202.481000 Eh
Sum of electronic and thermal Free Energies -2202.570078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9768 -5.0865 -0.5639 5.9205

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.1159 -186.0079 -192.3867 2.5961 21.2085 14.9464

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