GENERAL INFO

Title: 000263026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5ClN2O5
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: -1214.27799654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5819 2.8493 -0.0628 4.5774

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2732 -98.6615 -89.8057 2.7910 0.0219 0.3133

JOB |

Energies

Energy Value Units
SCF Done: -1214.27802097 Eh
Zero-point correction 0.121511 Eh
Thermal correction to Energy 0.133097 Eh
Thermal correction to Enthalpy 0.134041 Eh
Thermal correction to Gibbs Free Energy 0.083345 Eh
Sum of electronic and zero-point Energies -1214.156510 Eh
Sum of electronic and thermal Energies -1214.144924 Eh
Sum of electronic and thermal Enthalpies -1214.143980 Eh
Sum of electronic and thermal Free Energies -1214.194676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0211 2.1866 0.0063 4.5772

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6620 -101.0596 -89.7957 3.7946 -0.0075 0.0086

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