GENERAL INFO

Title: 000055467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 Cl 1 N 3 O 2
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: -928.825975157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3532 2.5230 -0.0002 3.4501

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1488 -61.4480 -62.8332 -6.6223 -0.0019 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -928.825950870 Eh
Zero-point correction 0.088782 Eh
Thermal correction to Energy 0.097896 Eh
Thermal correction to Enthalpy 0.098840 Eh
Thermal correction to Gibbs Free Energy 0.053492 Eh
Sum of electronic and zero-point Energies -928.737169 Eh
Sum of electronic and thermal Energies -928.728055 Eh
Sum of electronic and thermal Enthalpies -928.727111 Eh
Sum of electronic and thermal Free Energies -928.772459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5741 2.2973 0.0002 3.4502

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5081 -63.1600 -62.8331 7.1602 -0.0016 -0.0008

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