GENERAL INFO

Title: 000016987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 Cl 1 N 2 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: -1253.29984897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3673 -5.2488 -0.0010 6.8282

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9463 -109.2042 -102.6518 -9.4093 -0.0012 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -1253.29985016 Eh
Zero-point correction 0.137510 Eh
Thermal correction to Energy 0.149406 Eh
Thermal correction to Enthalpy 0.150350 Eh
Thermal correction to Gibbs Free Energy 0.098541 Eh
Sum of electronic and zero-point Energies -1253.162340 Eh
Sum of electronic and thermal Energies -1253.150444 Eh
Sum of electronic and thermal Enthalpies -1253.149500 Eh
Sum of electronic and thermal Free Energies -1253.201310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7952 6.2300 0.0010 6.8283

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3248 -105.7937 -102.6530 7.8533 0.0022 -0.0023

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