GENERAL INFO

Title: 000230628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClN4O4
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: -1366.38515121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1969 -0.5628 1.0782 9.2770

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3614 -116.6483 -117.2022 0.8454 10.3005 12.7149

JOB |

Energies

Energy Value Units
SCF Done: -1366.38512747 Eh
Zero-point correction 0.216511 Eh
Thermal correction to Energy 0.233328 Eh
Thermal correction to Enthalpy 0.234272 Eh
Thermal correction to Gibbs Free Energy 0.170276 Eh
Sum of electronic and zero-point Energies -1366.168616 Eh
Sum of electronic and thermal Energies -1366.151799 Eh
Sum of electronic and thermal Enthalpies -1366.150855 Eh
Sum of electronic and thermal Free Energies -1366.214851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2730 0.2287 0.1330 9.2768

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3243 -123.4243 -107.6960 3.1438 -9.9786 9.5469

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