GENERAL INFO

Title: 000126690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 Cl 2 N 4 O 5
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: -1940.04318212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0157 -6.5359 -1.5737 7.8308

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8191 -147.6104 -155.3174 -5.0290 -7.2003 13.3082

JOB |

Energies

Energy Value Units
SCF Done: -1940.04323948 Eh
Zero-point correction 0.237467 Eh
Thermal correction to Energy 0.259569 Eh
Thermal correction to Enthalpy 0.260514 Eh
Thermal correction to Gibbs Free Energy 0.182515 Eh
Sum of electronic and zero-point Energies -1939.805773 Eh
Sum of electronic and thermal Energies -1939.783670 Eh
Sum of electronic and thermal Enthalpies -1939.782726 Eh
Sum of electronic and thermal Free Energies -1939.860725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4884 4.7414 -4.3241 7.8310

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4697 -161.9145 -140.7639 -1.8294 8.2138 -8.7221

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