GENERAL INFO

Title: 000248031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17Cl2N5O2
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: -1810.53954474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4053 -2.6036 -0.1417 3.5474

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9560 -141.8190 -154.4979 -5.2435 6.5398 -1.0804

JOB |

Energies

Energy Value Units
SCF Done: -1810.53948256 Eh
Zero-point correction 0.294489 Eh
Thermal correction to Energy 0.316625 Eh
Thermal correction to Enthalpy 0.317569 Eh
Thermal correction to Gibbs Free Energy 0.238247 Eh
Sum of electronic and zero-point Energies -1810.244994 Eh
Sum of electronic and thermal Energies -1810.222858 Eh
Sum of electronic and thermal Enthalpies -1810.221914 Eh
Sum of electronic and thermal Free Energies -1810.301236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1502 0.2237 2.8129 3.5477

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2383 -150.9974 -139.4775 3.0736 3.1769 0.8045

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