GENERAL INFO

Title: 000188383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 1 N 2 O 4
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: -1217.79842277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7095 -3.3905 -1.5489 5.2588

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8548 -98.0786 -99.8051 14.1769 1.6674 1.7627

JOB |

Energies

Energy Value Units
SCF Done: -1217.79845057 Eh
Zero-point correction 0.177923 Eh
Thermal correction to Energy 0.192533 Eh
Thermal correction to Enthalpy 0.193477 Eh
Thermal correction to Gibbs Free Energy 0.134252 Eh
Sum of electronic and zero-point Energies -1217.620527 Eh
Sum of electronic and thermal Energies -1217.605918 Eh
Sum of electronic and thermal Enthalpies -1217.604974 Eh
Sum of electronic and thermal Free Energies -1217.664199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7122 0.2998 -3.7129 5.2589

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1593 -100.6390 -96.9517 2.9548 13.5032 0.1510

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