GENERAL INFO

Title: 000276390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11Cl2N3O4
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: -1809.74321992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3168 4.1359 -1.3041 4.3481

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5929 -133.0000 -127.5159 9.0047 -6.4553 -2.0067

JOB |

Energies

Energy Value Units
SCF Done: -1809.74320078 Eh
Zero-point correction 0.219769 Eh
Thermal correction to Energy 0.237456 Eh
Thermal correction to Enthalpy 0.238400 Eh
Thermal correction to Gibbs Free Energy 0.172932 Eh
Sum of electronic and zero-point Energies -1809.523432 Eh
Sum of electronic and thermal Energies -1809.505745 Eh
Sum of electronic and thermal Enthalpies -1809.504801 Eh
Sum of electronic and thermal Free Energies -1809.570269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1778 3.6952 -2.2841 4.3478

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8262 -132.7639 -127.3661 7.3680 -9.5576 -0.6816

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