GENERAL INFO

Title: 000296233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11Cl2N5O3
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: -1805.94595341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2472 2.0283 -2.2149 3.7510

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4646 -125.6584 -131.3414 15.0036 -5.9493 4.7948

JOB |

Energies

Energy Value Units
SCF Done: -1805.94594746 Eh
Zero-point correction 0.220448 Eh
Thermal correction to Energy 0.238761 Eh
Thermal correction to Enthalpy 0.239705 Eh
Thermal correction to Gibbs Free Energy 0.172014 Eh
Sum of electronic and zero-point Energies -1805.725500 Eh
Sum of electronic and thermal Energies -1805.707187 Eh
Sum of electronic and thermal Enthalpies -1805.706242 Eh
Sum of electronic and thermal Free Energies -1805.773933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5176 2.1851 1.7202 3.7512

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8519 -124.1669 -128.7442 -15.4139 -3.3710 -4.5031

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