GENERAL INFO

Title: 000142448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 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: -1062.86536149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9482 3.9868 0.0313 4.4374

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1632 -78.4069 -79.1024 -0.1262 -0.4692 -0.1426

JOB |

Energies

Energy Value Units
SCF Done: -1062.86534256 Eh
Zero-point correction 0.092625 Eh
Thermal correction to Energy 0.102259 Eh
Thermal correction to Enthalpy 0.103203 Eh
Thermal correction to Gibbs Free Energy 0.056240 Eh
Sum of electronic and zero-point Energies -1062.772718 Eh
Sum of electronic and thermal Energies -1062.763084 Eh
Sum of electronic and thermal Enthalpies -1062.762140 Eh
Sum of electronic and thermal Free Energies -1062.809103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2967 -4.2438 0.0048 4.4375

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6572 -79.8703 -79.0944 2.8777 0.0779 0.0453

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