GENERAL INFO

Title: 000152389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1140.12777003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4305 -2.8841 -0.0005 6.1489

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0785 -78.1551 -97.8438 13.3890 0.0020 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -1140.12781651 Eh
Zero-point correction 0.127751 Eh
Thermal correction to Energy 0.139761 Eh
Thermal correction to Enthalpy 0.140705 Eh
Thermal correction to Gibbs Free Energy 0.088102 Eh
Sum of electronic and zero-point Energies -1140.000065 Eh
Sum of electronic and thermal Energies -1139.988056 Eh
Sum of electronic and thermal Enthalpies -1139.987112 Eh
Sum of electronic and thermal Free Energies -1140.039715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6328 2.4671 -0.0005 6.1493

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0532 -76.3578 -97.8437 12.1292 -0.0019 -0.0029

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