GENERAL INFO

Title: 000029238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 Cl 1 N 4 O 4
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: -1325.77573305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4590 0.4068 0.0078 7.4701

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8954 -125.5782 -110.3015 -4.7436 0.0228 0.0072

JOB |

Energies

Energy Value Units
SCF Done: -1325.77570023 Eh
Zero-point correction 0.161413 Eh
Thermal correction to Energy 0.177562 Eh
Thermal correction to Enthalpy 0.178507 Eh
Thermal correction to Gibbs Free Energy 0.115535 Eh
Sum of electronic and zero-point Energies -1325.614287 Eh
Sum of electronic and thermal Energies -1325.598138 Eh
Sum of electronic and thermal Enthalpies -1325.597194 Eh
Sum of electronic and thermal Free Energies -1325.660165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3990 1.0272 0.0078 7.4700

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1052 -124.5117 -110.3013 -5.9340 0.0293 0.0056

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