GENERAL INFO

Title: 000073273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 Cl 1 N 2 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: -912.951126903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4998 -0.2121 -1.8954 3.9858

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5422 -77.2288 -63.7695 4.0818 4.7468 -1.4047

JOB |

Energies

Energy Value Units
SCF Done: -912.951118174 Eh
Zero-point correction 0.103494 Eh
Thermal correction to Energy 0.112343 Eh
Thermal correction to Enthalpy 0.113287 Eh
Thermal correction to Gibbs Free Energy 0.068225 Eh
Sum of electronic and zero-point Energies -912.847624 Eh
Sum of electronic and thermal Energies -912.838775 Eh
Sum of electronic and thermal Enthalpies -912.837831 Eh
Sum of electronic and thermal Free Energies -912.882893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2716 -1.3462 1.8360 3.9858

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2116 -74.3259 -63.6565 -6.2060 2.8251 -2.0495

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