GENERAL INFO

Title: 000199102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 Cl 1 N 6 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: -1288.33772006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7297 4.4204 -3.3213 5.7933

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0702 -116.1024 -116.0685 -2.1862 15.5976 8.3313

JOB |

Energies

Energy Value Units
SCF Done: -1288.33770976 Eh
Zero-point correction 0.215242 Eh
Thermal correction to Energy 0.233202 Eh
Thermal correction to Enthalpy 0.234146 Eh
Thermal correction to Gibbs Free Energy 0.166504 Eh
Sum of electronic and zero-point Energies -1288.122467 Eh
Sum of electronic and thermal Energies -1288.104508 Eh
Sum of electronic and thermal Enthalpies -1288.103564 Eh
Sum of electronic and thermal Free Energies -1288.171206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8504 5.1519 -1.8961 5.7932

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7263 -121.0225 -111.0237 -7.9573 14.9154 7.1089

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