GENERAL INFO

Title: 000268854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14ClN5O4
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: -1460.95921510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1112 2.4679 -0.6933 2.7939

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4025 -141.9316 -126.7156 -9.0545 5.5827 0.7728

JOB |

Energies

Energy Value Units
SCF Done: -1460.95919334 Eh
Zero-point correction 0.262032 Eh
Thermal correction to Energy 0.281174 Eh
Thermal correction to Enthalpy 0.282118 Eh
Thermal correction to Gibbs Free Energy 0.213761 Eh
Sum of electronic and zero-point Energies -1460.697161 Eh
Sum of electronic and thermal Energies -1460.678020 Eh
Sum of electronic and thermal Enthalpies -1460.677075 Eh
Sum of electronic and thermal Free Energies -1460.745432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9743 -2.6042 0.2768 2.7942

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9777 -137.4609 -128.3712 -12.5796 -2.6578 5.9839

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