GENERAL INFO

Title: 000035512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1659.01937277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9047 -0.1275 -2.2108 2.9209

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4363 -115.5458 -124.4322 7.3751 -4.2203 1.7524

JOB |

Energies

Energy Value Units
SCF Done: -1659.01934040 Eh
Zero-point correction 0.262289 Eh
Thermal correction to Energy 0.281372 Eh
Thermal correction to Enthalpy 0.282316 Eh
Thermal correction to Gibbs Free Energy 0.214835 Eh
Sum of electronic and zero-point Energies -1658.757052 Eh
Sum of electronic and thermal Energies -1658.737969 Eh
Sum of electronic and thermal Enthalpies -1658.737025 Eh
Sum of electronic and thermal Free Energies -1658.804505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9547 -0.2279 2.1585 2.9210

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3848 -114.9749 -124.2454 -6.4503 -2.9647 -1.2281

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