GENERAL INFO

Title: 000041505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Cl 1 N 3 O 5
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: -1346.89255694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8700 0.2738 -0.2736 2.8960

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6301 -109.6427 -112.8761 -0.3393 1.9863 4.2899

JOB |

Energies

Energy Value Units
SCF Done: -1346.89252728 Eh
Zero-point correction 0.172116 Eh
Thermal correction to Energy 0.189310 Eh
Thermal correction to Enthalpy 0.190254 Eh
Thermal correction to Gibbs Free Energy 0.122848 Eh
Sum of electronic and zero-point Energies -1346.720412 Eh
Sum of electronic and thermal Energies -1346.703218 Eh
Sum of electronic and thermal Enthalpies -1346.702274 Eh
Sum of electronic and thermal Free Energies -1346.769679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8152 0.6569 -0.1605 2.8953

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5985 -116.4805 -106.6447 5.7531 -0.5452 0.0725

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