GENERAL INFO

Title: 000139923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 Cl 1 N 3
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: -740.563342970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8535 1.8066 -0.0013 5.1788

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1734 -48.8537 -47.8297 -3.6665 0.0022 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -740.563347976 Eh
Zero-point correction 0.075652 Eh
Thermal correction to Energy 0.082249 Eh
Thermal correction to Enthalpy 0.083193 Eh
Thermal correction to Gibbs Free Energy 0.042893 Eh
Sum of electronic and zero-point Energies -740.487696 Eh
Sum of electronic and thermal Energies -740.481099 Eh
Sum of electronic and thermal Enthalpies -740.480155 Eh
Sum of electronic and thermal Free Energies -740.520455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9999 1.3481 0.0013 5.1785

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0475 -49.3196 -47.8299 3.7445 0.0025 0.0007

Report data Creative Commons License
This HTML file Creative Commons License