GENERAL INFO

Title: 000258295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15Cl2N5O
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: -1848.34894341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9345 -3.3468 -2.3266 7.1995

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6217 -141.1155 -151.9879 28.5618 19.5997 13.9138

JOB |

Energies

Energy Value Units
SCF Done: -1848.34894875 Eh
Zero-point correction 0.287424 Eh
Thermal correction to Energy 0.308044 Eh
Thermal correction to Enthalpy 0.308989 Eh
Thermal correction to Gibbs Free Energy 0.234328 Eh
Sum of electronic and zero-point Energies -1848.061525 Eh
Sum of electronic and thermal Energies -1848.040904 Eh
Sum of electronic and thermal Enthalpies -1848.039960 Eh
Sum of electronic and thermal Free Energies -1848.114621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8919 -3.1886 -2.6354 7.1991

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.7599 -144.5642 -149.1312 29.4497 24.3072 14.4684

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