GENERAL INFO

Title: 000220630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11ClN4O
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: -1255.12420828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2440 -4.2650 0.3968 5.3732

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1697 -122.0700 -122.8852 -21.8897 2.8883 -0.7649

JOB |

Energies

Energy Value Units
SCF Done: -1255.12422741 Eh
Zero-point correction 0.217175 Eh
Thermal correction to Energy 0.235394 Eh
Thermal correction to Enthalpy 0.236338 Eh
Thermal correction to Gibbs Free Energy 0.167854 Eh
Sum of electronic and zero-point Energies -1254.907053 Eh
Sum of electronic and thermal Energies -1254.888834 Eh
Sum of electronic and thermal Enthalpies -1254.887889 Eh
Sum of electronic and thermal Free Energies -1254.956374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3880 -4.1702 0.0278 5.3731

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7552 -123.2991 -123.0345 -22.5653 0.2632 0.0960

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