GENERAL INFO

Title: 000256939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10ClN3O4
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: -1311.13425558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7569 0.5589 0.3287 4.8009

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1360 -111.8769 -110.0169 0.6820 -1.6369 -0.6322

JOB |

Energies

Energy Value Units
SCF Done: -1311.13424927 Eh
Zero-point correction 0.198792 Eh
Thermal correction to Energy 0.215784 Eh
Thermal correction to Enthalpy 0.216728 Eh
Thermal correction to Gibbs Free Energy 0.151310 Eh
Sum of electronic and zero-point Energies -1310.935457 Eh
Sum of electronic and thermal Energies -1310.918465 Eh
Sum of electronic and thermal Enthalpies -1310.917521 Eh
Sum of electronic and thermal Free Energies -1310.982939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6978 -0.9147 0.3763 4.8008

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4658 -112.0109 -110.0265 0.4458 1.5691 0.5720

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