GENERAL INFO

Title: 000034985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 Cl 3 N 4
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: -1948.93845698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7355 -1.9346 -0.0470 5.1156

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7248 -114.6008 -115.7187 -5.6510 -0.0321 -0.0453

JOB |

Energies

Energy Value Units
SCF Done: -1948.93847753 Eh
Zero-point correction 0.215445 Eh
Thermal correction to Energy 0.232549 Eh
Thermal correction to Enthalpy 0.233493 Eh
Thermal correction to Gibbs Free Energy 0.170549 Eh
Sum of electronic and zero-point Energies -1948.723033 Eh
Sum of electronic and thermal Energies -1948.705929 Eh
Sum of electronic and thermal Enthalpies -1948.704985 Eh
Sum of electronic and thermal Free Energies -1948.767928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9769 1.1829 -0.0075 5.1156

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4364 -112.1074 -115.7198 3.7361 -0.0222 0.0003

Report data Creative Commons License
This HTML file Creative Commons License