GENERAL INFO

Title: 000104305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Cl 1 N 4 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: -1290.93994525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7217 0.9994 -0.1074 12.7614

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7999 -110.1680 -119.6611 2.4974 -0.2772 -0.3520

JOB |

Energies

Energy Value Units
SCF Done: -1290.93993351 Eh
Zero-point correction 0.194905 Eh
Thermal correction to Energy 0.211397 Eh
Thermal correction to Enthalpy 0.212341 Eh
Thermal correction to Gibbs Free Energy 0.147964 Eh
Sum of electronic and zero-point Energies -1290.745029 Eh
Sum of electronic and thermal Energies -1290.728536 Eh
Sum of electronic and thermal Enthalpies -1290.727592 Eh
Sum of electronic and thermal Free Energies -1290.791969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7494 -0.5545 0.0148 12.7615

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7302 -110.1009 -119.6736 4.4763 -0.0962 0.1289

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