GENERAL INFO

Title: 000162537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 Cl 1 N 4 O 3
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: -1444.57501328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5830 -2.2864 -0.5668 9.8683

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3982 -135.5915 -130.0496 16.6666 -2.8883 -4.4945

JOB |

Energies

Energy Value Units
SCF Done: -1444.57500829 Eh
Zero-point correction 0.254684 Eh
Thermal correction to Energy 0.275073 Eh
Thermal correction to Enthalpy 0.276017 Eh
Thermal correction to Gibbs Free Energy 0.201347 Eh
Sum of electronic and zero-point Energies -1444.320324 Eh
Sum of electronic and thermal Energies -1444.299935 Eh
Sum of electronic and thermal Enthalpies -1444.298991 Eh
Sum of electronic and thermal Free Energies -1444.373661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6310 -0.5883 -2.0706 9.8686

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2428 -127.3929 -138.7857 5.9112 14.5206 4.1409

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