GENERAL INFO

Title: 000046395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 1 N 3 O 1
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: -969.114186580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5258 -1.4544 0.0604 2.9152

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5911 -70.4382 -76.9451 -5.3197 -0.0939 0.1222

JOB |

Energies

Energy Value Units
SCF Done: -969.114219212 Eh
Zero-point correction 0.126082 Eh
Thermal correction to Energy 0.136431 Eh
Thermal correction to Enthalpy 0.137375 Eh
Thermal correction to Gibbs Free Energy 0.089760 Eh
Sum of electronic and zero-point Energies -968.988137 Eh
Sum of electronic and thermal Energies -968.977788 Eh
Sum of electronic and thermal Enthalpies -968.976844 Eh
Sum of electronic and thermal Free Energies -969.024460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6577 1.1978 -0.0069 2.9152

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3338 -69.2935 -76.9486 -4.2646 -0.0416 -0.0179

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