GENERAL INFO

Title: 000035489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 Cl 3 N 5 O 1
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: -2230.40769605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1257 -5.5020 -0.7327 6.9159

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5794 -140.4298 -149.5738 -10.6589 5.8534 4.7426

JOB |

Energies

Energy Value Units
SCF Done: -2230.40762659 Eh
Zero-point correction 0.237544 Eh
Thermal correction to Energy 0.259621 Eh
Thermal correction to Enthalpy 0.260566 Eh
Thermal correction to Gibbs Free Energy 0.180653 Eh
Sum of electronic and zero-point Energies -2230.170082 Eh
Sum of electronic and thermal Energies -2230.148005 Eh
Sum of electronic and thermal Enthalpies -2230.147061 Eh
Sum of electronic and thermal Free Energies -2230.226974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4185 5.0315 1.7297 6.9160

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8456 -137.4818 -147.8900 7.4181 -5.5786 5.2902

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