GENERAL INFO

Title: 000251878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19Cl2N5O4
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: -2190.15044689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0888 -0.8618 0.1263 12.1201

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.9272 -184.8217 -194.5333 2.6439 0.2304 -0.4997

JOB |

Energies

Energy Value Units
SCF Done: -2190.15047838 Eh
Zero-point correction 0.356286 Eh
Thermal correction to Energy 0.384172 Eh
Thermal correction to Enthalpy 0.385116 Eh
Thermal correction to Gibbs Free Energy 0.293264 Eh
Sum of electronic and zero-point Energies -2189.794193 Eh
Sum of electronic and thermal Energies -2189.766306 Eh
Sum of electronic and thermal Enthalpies -2189.765362 Eh
Sum of electronic and thermal Free Energies -2189.857214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0465 -1.2971 -0.3365 12.1208

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.5742 -184.8078 -194.2225 0.3870 -0.6265 1.8231

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