GENERAL INFO

Title: 000035490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Cl 3 N 6 O 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: -2395.45345924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4544 -3.1652 0.0011 3.4833

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.0104 -150.0583 -158.0454 30.3613 0.0240 0.0052

JOB |

Energies

Energy Value Units
SCF Done: -2395.45350971 Eh
Zero-point correction 0.211766 Eh
Thermal correction to Energy 0.232857 Eh
Thermal correction to Enthalpy 0.233801 Eh
Thermal correction to Gibbs Free Energy 0.159193 Eh
Sum of electronic and zero-point Energies -2395.241743 Eh
Sum of electronic and thermal Energies -2395.220653 Eh
Sum of electronic and thermal Enthalpies -2395.219708 Eh
Sum of electronic and thermal Free Energies -2395.294317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2097 3.2666 0.0004 3.4834

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.1564 -144.4570 -158.0452 23.3251 -0.0349 -0.0060

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