GENERAL INFO

Title: 000033571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Cl 2 N 3 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: -1390.41119680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9411 -1.2654 0.1612 4.1424

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6568 -90.3024 -79.8156 2.1837 0.4913 1.3773

JOB |

Energies

Energy Value Units
SCF Done: -1390.41119210 Eh
Zero-point correction 0.107022 Eh
Thermal correction to Energy 0.118582 Eh
Thermal correction to Enthalpy 0.119526 Eh
Thermal correction to Gibbs Free Energy 0.067133 Eh
Sum of electronic and zero-point Energies -1390.304170 Eh
Sum of electronic and thermal Energies -1390.292610 Eh
Sum of electronic and thermal Enthalpies -1390.291666 Eh
Sum of electronic and thermal Free Energies -1390.344059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9846 1.1152 -0.1954 4.1423

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2287 -90.6402 -79.8380 -1.8367 -0.4138 1.4252

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