GENERAL INFO

Title: 000033833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -1925.72771016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9697 4.5947 0.0061 5.4709

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7810 -102.5855 -110.1216 -9.5268 0.0346 0.0046

JOB |

Energies

Energy Value Units
SCF Done: -1925.72772438 Eh
Zero-point correction 0.178106 Eh
Thermal correction to Energy 0.194013 Eh
Thermal correction to Enthalpy 0.194958 Eh
Thermal correction to Gibbs Free Energy 0.132101 Eh
Sum of electronic and zero-point Energies -1925.549618 Eh
Sum of electronic and thermal Energies -1925.533711 Eh
Sum of electronic and thermal Enthalpies -1925.532767 Eh
Sum of electronic and thermal Free Energies -1925.595623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1449 3.5711 -0.0075 5.4711

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1082 -94.1161 -110.1226 7.3571 0.0401 0.0014

Report data Creative Commons License
This HTML file Creative Commons License