GENERAL INFO

Title: 000042928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 Cl 1 N 3 O 2
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: -1159.59977764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4000 -2.3783 -0.1527 3.3823

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9971 -94.9107 -100.4671 23.2551 1.5586 0.4810

JOB |

Energies

Energy Value Units
SCF Done: -1159.59980471 Eh
Zero-point correction 0.165505 Eh
Thermal correction to Energy 0.181010 Eh
Thermal correction to Enthalpy 0.181954 Eh
Thermal correction to Gibbs Free Energy 0.120392 Eh
Sum of electronic and zero-point Energies -1159.434299 Eh
Sum of electronic and thermal Energies -1159.418795 Eh
Sum of electronic and thermal Enthalpies -1159.417850 Eh
Sum of electronic and thermal Free Energies -1159.479413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5058 -2.2720 -0.0118 3.3824

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8021 -93.3894 -100.5073 23.3658 0.0482 -0.0237

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