GENERAL INFO

Title: 000022323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 Cl 2 N 5
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: -1620.97633691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4835 1.7890 3.1433 5.0215

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2310 -112.9030 -117.1963 -11.1521 -13.8508 12.6473

JOB |

Energies

Energy Value Units
SCF Done: -1620.97631006 Eh
Zero-point correction 0.254111 Eh
Thermal correction to Energy 0.273247 Eh
Thermal correction to Enthalpy 0.274192 Eh
Thermal correction to Gibbs Free Energy 0.205129 Eh
Sum of electronic and zero-point Energies -1620.722199 Eh
Sum of electronic and thermal Energies -1620.703063 Eh
Sum of electronic and thermal Enthalpies -1620.702118 Eh
Sum of electronic and thermal Free Energies -1620.771181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9534 3.0963 0.0506 5.0219

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9188 -97.4790 -126.7337 12.6386 0.7651 2.3261

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