GENERAL INFO

Title: 000151300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 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: -1253.40782755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4666 -0.7248 -0.0454 1.6366

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1130 -97.1793 -102.4002 -5.1803 1.6661 -0.0223

JOB |

Energies

Energy Value Units
SCF Done: -1253.40788239 Eh
Zero-point correction 0.137660 Eh
Thermal correction to Energy 0.151532 Eh
Thermal correction to Enthalpy 0.152476 Eh
Thermal correction to Gibbs Free Energy 0.094819 Eh
Sum of electronic and zero-point Energies -1253.270222 Eh
Sum of electronic and thermal Energies -1253.256351 Eh
Sum of electronic and thermal Enthalpies -1253.255407 Eh
Sum of electronic and thermal Free Energies -1253.313064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3812 0.8778 0.0239 1.6367

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7973 -96.3912 -102.3192 1.2125 0.0068 0.1017

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