GENERAL INFO

Title: 000042409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 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: -889.580386320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1970 1.3862 0.0000 2.5978

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0029 -55.9133 -56.9341 -6.8593 -0.0015 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -889.580389498 Eh
Zero-point correction 0.061522 Eh
Thermal correction to Energy 0.068933 Eh
Thermal correction to Enthalpy 0.069877 Eh
Thermal correction to Gibbs Free Energy 0.028440 Eh
Sum of electronic and zero-point Energies -889.518868 Eh
Sum of electronic and thermal Energies -889.511457 Eh
Sum of electronic and thermal Enthalpies -889.510513 Eh
Sum of electronic and thermal Free Energies -889.551949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3315 -1.1441 0.0000 2.5971

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1495 -57.8028 -56.9342 7.7084 0.0013 -0.0007

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