GENERAL INFO

Title: 000252274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19Cl2N5O5
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: -2265.27905075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.9781 -1.1629 -0.2942 14.0295

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.0797 -185.0072 -199.7987 9.6028 -0.4118 0.7544

JOB |

Energies

Energy Value Units
SCF Done: -2265.27910459 Eh
Zero-point correction 0.360446 Eh
Thermal correction to Energy 0.389417 Eh
Thermal correction to Enthalpy 0.390361 Eh
Thermal correction to Gibbs Free Energy 0.296030 Eh
Sum of electronic and zero-point Energies -2264.918659 Eh
Sum of electronic and thermal Energies -2264.889687 Eh
Sum of electronic and thermal Enthalpies -2264.888743 Eh
Sum of electronic and thermal Free Energies -2264.983074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.9045 1.8340 -0.3773 14.0300

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.8350 -184.4234 -199.2802 -6.1442 0.5870 -2.8970

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