GENERAL INFO

Title: 000025889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -1619.76902452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5297 -1.4955 -1.8230 2.4167

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0967 -114.5062 -116.6021 2.8339 -10.6661 -2.4406

JOB |

Energies

Energy Value Units
SCF Done: -1619.76902184 Eh
Zero-point correction 0.233034 Eh
Thermal correction to Energy 0.250985 Eh
Thermal correction to Enthalpy 0.251929 Eh
Thermal correction to Gibbs Free Energy 0.186761 Eh
Sum of electronic and zero-point Energies -1619.535988 Eh
Sum of electronic and thermal Energies -1619.518037 Eh
Sum of electronic and thermal Enthalpies -1619.517093 Eh
Sum of electronic and thermal Free Energies -1619.582261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6147 0.3817 2.3064 2.4172

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9516 -110.8542 -117.2423 -7.7562 -3.3674 -0.3348

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