GENERAL INFO

Title: 000133777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 Cl 2 N 6 O 1
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: -1825.05095486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1764 -1.8959 -2.0034 4.2069

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7797 -141.3896 -134.8813 7.5414 -3.1194 4.6678

JOB |

Energies

Energy Value Units
SCF Done: -1825.05093367 Eh
Zero-point correction 0.244259 Eh
Thermal correction to Energy 0.263328 Eh
Thermal correction to Enthalpy 0.264272 Eh
Thermal correction to Gibbs Free Energy 0.193894 Eh
Sum of electronic and zero-point Energies -1824.806675 Eh
Sum of electronic and thermal Energies -1824.787606 Eh
Sum of electronic and thermal Enthalpies -1824.786662 Eh
Sum of electronic and thermal Free Energies -1824.857039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5787 -1.4608 1.6569 4.2055

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9085 -143.2355 -136.1853 -12.7078 -2.1571 -5.6486

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