GENERAL INFO

Title: 000124299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90898
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: -1217.75067859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2610 0.0077 0.1399 7.2624

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7341 -100.5612 -97.2747 -8.2350 -3.9772 0.8448

JOB |

Energies

Energy Value Units
SCF Done: -1217.75065417 Eh
Zero-point correction 0.177279 Eh
Thermal correction to Energy 0.192428 Eh
Thermal correction to Enthalpy 0.193372 Eh
Thermal correction to Gibbs Free Energy 0.130896 Eh
Sum of electronic and zero-point Energies -1217.573376 Eh
Sum of electronic and thermal Energies -1217.558226 Eh
Sum of electronic and thermal Enthalpies -1217.557282 Eh
Sum of electronic and thermal Free Energies -1217.619759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2429 0.1775 -0.5037 7.2625

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5841 -98.9525 -98.3933 8.8571 1.9330 1.2836

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