GENERAL INFO

Title: 000239494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11Cl2N5
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: -1542.44446839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1653 -0.5967 -0.3132 0.6939

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0638 -123.9009 -111.1723 4.4744 1.1012 -9.0555

JOB |

Energies

Energy Value Units
SCF Done: -1542.44448658 Eh
Zero-point correction 0.203726 Eh
Thermal correction to Energy 0.218550 Eh
Thermal correction to Enthalpy 0.219494 Eh
Thermal correction to Gibbs Free Energy 0.159029 Eh
Sum of electronic and zero-point Energies -1542.240761 Eh
Sum of electronic and thermal Energies -1542.225937 Eh
Sum of electronic and thermal Enthalpies -1542.224993 Eh
Sum of electronic and thermal Free Energies -1542.285458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2402 0.6491 -0.0440 0.6935

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2782 -119.5860 -106.5257 9.0293 -0.8130 1.8802

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