GENERAL INFO

Title: 000033445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21820
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: -2043.49184387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2317 5.1246 0.0457 5.1300

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5512 -130.9087 -129.5115 0.4053 1.3012 -0.0637

JOB |

Energies

Energy Value Units
SCF Done: -2043.49182762 Eh
Zero-point correction 0.261198 Eh
Thermal correction to Energy 0.281821 Eh
Thermal correction to Enthalpy 0.282766 Eh
Thermal correction to Gibbs Free Energy 0.208610 Eh
Sum of electronic and zero-point Energies -2043.230630 Eh
Sum of electronic and thermal Energies -2043.210006 Eh
Sum of electronic and thermal Enthalpies -2043.209062 Eh
Sum of electronic and thermal Free Energies -2043.283218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3540 -5.1179 -0.0041 5.1301

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5901 -125.7052 -129.4831 0.6599 -1.5193 -0.0027

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