GENERAL INFO

Title: 000078918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1139.11541637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0041 -5.3973 -0.0486 5.3975

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6953 -80.4163 -84.3904 -0.0132 -0.0024 0.2639

JOB |

Energies

Energy Value Units
SCF Done: -1139.11541638 Eh
Zero-point correction 0.117753 Eh
Thermal correction to Energy 0.128074 Eh
Thermal correction to Enthalpy 0.129018 Eh
Thermal correction to Gibbs Free Energy 0.080786 Eh
Sum of electronic and zero-point Energies -1138.997664 Eh
Sum of electronic and thermal Energies -1138.987342 Eh
Sum of electronic and thermal Enthalpies -1138.986398 Eh
Sum of electronic and thermal Free Energies -1139.034631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0030 5.3971 0.0679 5.3975

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6953 -78.3590 -84.3885 -0.0324 0.0007 0.2897

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