GENERAL INFO

Title: 000033391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 Cl 3 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: -2043.48560870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0392 5.0826 -0.1639 5.0854

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4508 -126.2174 -128.9782 -0.0022 -2.8376 -0.2637

JOB |

Energies

Energy Value Units
SCF Done: -2043.48564356 Eh
Zero-point correction 0.262497 Eh
Thermal correction to Energy 0.283151 Eh
Thermal correction to Enthalpy 0.284096 Eh
Thermal correction to Gibbs Free Energy 0.207522 Eh
Sum of electronic and zero-point Energies -2043.223147 Eh
Sum of electronic and thermal Energies -2043.202492 Eh
Sum of electronic and thermal Enthalpies -2043.201548 Eh
Sum of electronic and thermal Free Energies -2043.278122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0310 -5.0851 0.0488 5.0854

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3224 -123.4550 -129.1285 0.2511 2.3043 0.2496

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