GENERAL INFO

Title: 000125819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 1 N 4 O 3
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: -1253.13340218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1323 -5.7766 0.2662 6.5766

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6374 -115.3019 -110.8376 -10.9767 -6.3186 -4.0247

JOB |

Energies

Energy Value Units
SCF Done: -1253.13338981 Eh
Zero-point correction 0.205105 Eh
Thermal correction to Energy 0.220802 Eh
Thermal correction to Enthalpy 0.221746 Eh
Thermal correction to Gibbs Free Energy 0.158497 Eh
Sum of electronic and zero-point Energies -1252.928284 Eh
Sum of electronic and thermal Energies -1252.912588 Eh
Sum of electronic and thermal Enthalpies -1252.911644 Eh
Sum of electronic and thermal Free Energies -1252.974893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0164 -5.2052 0.1502 6.5764

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9637 -116.6093 -111.9698 -11.9255 -5.5990 -6.0946

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