GENERAL INFO

Title: 000289315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5ClN2O4
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: -1139.11486552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1255 -1.3542 0.0011 6.2734

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8357 -83.6155 -94.0620 4.8137 -0.0046 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1139.11485611 Eh
Zero-point correction 0.117287 Eh
Thermal correction to Energy 0.128837 Eh
Thermal correction to Enthalpy 0.129781 Eh
Thermal correction to Gibbs Free Energy 0.078770 Eh
Sum of electronic and zero-point Energies -1138.997569 Eh
Sum of electronic and thermal Energies -1138.986019 Eh
Sum of electronic and thermal Enthalpies -1138.985075 Eh
Sum of electronic and thermal Free Energies -1139.036086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9374 2.0247 -0.0011 6.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1720 -82.3687 -94.0619 -3.4481 0.0036 0.0007

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