GENERAL INFO

Title: 000244423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11Cl2N5
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: -1618.60522996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4996 1.0002 1.3861 3.8947

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8215 -110.3282 -107.8152 -13.9480 -9.1251 -3.1969

JOB |

Energies

Energy Value Units
SCF Done: -1618.60527828 Eh
Zero-point correction 0.213439 Eh
Thermal correction to Energy 0.230086 Eh
Thermal correction to Enthalpy 0.231030 Eh
Thermal correction to Gibbs Free Energy 0.166299 Eh
Sum of electronic and zero-point Energies -1618.391839 Eh
Sum of electronic and thermal Energies -1618.375192 Eh
Sum of electronic and thermal Enthalpies -1618.374248 Eh
Sum of electronic and thermal Free Energies -1618.438979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7407 1.0499 -0.2872 3.8958

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1555 -107.0027 -106.7418 -13.2142 4.2296 3.3801

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