GENERAL INFO

Title: 000042410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31886
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: -889.572473223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9506 0.5947 0.0002 7.9728

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7867 -61.4995 -57.0526 2.2263 -0.0024 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -889.572529645 Eh
Zero-point correction 0.061469 Eh
Thermal correction to Energy 0.068960 Eh
Thermal correction to Enthalpy 0.069905 Eh
Thermal correction to Gibbs Free Energy 0.027909 Eh
Sum of electronic and zero-point Energies -889.511060 Eh
Sum of electronic and thermal Energies -889.503569 Eh
Sum of electronic and thermal Enthalpies -889.502625 Eh
Sum of electronic and thermal Free Energies -889.544620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3331 3.1299 0.0002 7.9731

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2155 -56.1423 -57.0525 6.2309 0.0016 0.0011

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