GENERAL INFO

Title: 000027942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 1 N 2 O 3
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: -1064.08696352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0583 -6.6699 -0.0263 8.3710

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9497 -83.8325 -81.7219 -8.0923 -0.1383 -0.0128

JOB |

Energies

Energy Value Units
SCF Done: -1064.08697159 Eh
Zero-point correction 0.116340 Eh
Thermal correction to Energy 0.126189 Eh
Thermal correction to Enthalpy 0.127134 Eh
Thermal correction to Gibbs Free Energy 0.080325 Eh
Sum of electronic and zero-point Energies -1063.970632 Eh
Sum of electronic and thermal Energies -1063.960782 Eh
Sum of electronic and thermal Enthalpies -1063.959838 Eh
Sum of electronic and thermal Free Energies -1064.006647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1494 -7.2701 0.0291 8.3710

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0129 -83.5595 -81.7221 9.7442 -0.1480 -0.0061

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