GENERAL INFO

Title: 000022365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 4 Cl 1 N 5 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: -1228.36148644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1941 2.5175 0.2145 4.8964

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1833 -113.0652 -110.1506 10.1512 -8.5487 -3.9703

JOB |

Energies

Energy Value Units
SCF Done: -1228.36148438 Eh
Zero-point correction 0.121634 Eh
Thermal correction to Energy 0.137184 Eh
Thermal correction to Enthalpy 0.138128 Eh
Thermal correction to Gibbs Free Energy 0.075689 Eh
Sum of electronic and zero-point Energies -1228.239851 Eh
Sum of electronic and thermal Energies -1228.224300 Eh
Sum of electronic and thermal Enthalpies -1228.223356 Eh
Sum of electronic and thermal Free Energies -1228.285796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2343 -2.4005 -0.5330 4.8965

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4143 -112.8912 -111.2445 -9.7994 7.8966 -4.0694

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