GENERAL INFO

Title: 000259806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H3ClN2O2
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: -911.603357247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4654 -2.1288 0.0000 4.9469

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6558 -61.4861 -63.0572 1.2940 0.0009 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -911.603355983 Eh
Zero-point correction 0.077972 Eh
Thermal correction to Energy 0.086298 Eh
Thermal correction to Enthalpy 0.087242 Eh
Thermal correction to Gibbs Free Energy 0.042498 Eh
Sum of electronic and zero-point Energies -911.525384 Eh
Sum of electronic and thermal Energies -911.517058 Eh
Sum of electronic and thermal Enthalpies -911.516114 Eh
Sum of electronic and thermal Free Energies -911.560858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4544 2.1518 0.0000 4.9469

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1598 -61.5140 -63.0572 2.2314 -0.0008 0.0003

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