GENERAL INFO

Title: 000228290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9Cl2N5
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: -1655.42029496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8121 -1.1026 0.9402 1.6611

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6295 -125.1934 -120.9255 -2.3154 1.4253 0.1319

JOB |

Energies

Energy Value Units
SCF Done: -1655.42024536 Eh
Zero-point correction 0.197881 Eh
Thermal correction to Energy 0.213644 Eh
Thermal correction to Enthalpy 0.214589 Eh
Thermal correction to Gibbs Free Energy 0.151572 Eh
Sum of electronic and zero-point Energies -1655.222364 Eh
Sum of electronic and thermal Energies -1655.206601 Eh
Sum of electronic and thermal Enthalpies -1655.205657 Eh
Sum of electronic and thermal Free Energies -1655.268673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7460 0.8554 -1.2129 1.6612

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5979 -120.8528 -124.6030 -0.0817 1.8033 -0.6484

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