GENERAL INFO

Title: 000035240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 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: -1983.41182691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6449 -3.9883 0.3703 4.7999

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0080 -99.1250 -122.1519 -10.8167 0.7212 -0.5484

JOB |

Energies

Energy Value Units
SCF Done: -1983.41180211 Eh
Zero-point correction 0.158108 Eh
Thermal correction to Energy 0.173376 Eh
Thermal correction to Enthalpy 0.174320 Eh
Thermal correction to Gibbs Free Energy 0.112728 Eh
Sum of electronic and zero-point Energies -1983.253694 Eh
Sum of electronic and thermal Energies -1983.238426 Eh
Sum of electronic and thermal Enthalpies -1983.237482 Eh
Sum of electronic and thermal Free Energies -1983.299074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1127 3.6536 -0.0518 4.8001

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0125 -95.2406 -122.1142 5.6475 -0.2399 0.1276

Report data Creative Commons License
This HTML file Creative Commons License