GENERAL INFO

Title: 000238046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16Cl2N4O7
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: -2283.17749958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7695 3.3947 -2.7023 5.7477

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.2595 -194.5787 -182.5687 3.1140 6.2503 3.6290

JOB |

Energies

Energy Value Units
SCF Done: -2283.17758217 Eh
Zero-point correction 0.321725 Eh
Thermal correction to Energy 0.348466 Eh
Thermal correction to Enthalpy 0.349410 Eh
Thermal correction to Gibbs Free Energy 0.262863 Eh
Sum of electronic and zero-point Energies -2282.855857 Eh
Sum of electronic and thermal Energies -2282.829116 Eh
Sum of electronic and thermal Enthalpies -2282.828172 Eh
Sum of electronic and thermal Free Energies -2282.914719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4303 -3.1779 -1.8211 5.7483

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.7861 -200.4342 -181.2382 8.5665 -5.1236 -0.5918

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