GENERAL INFO

Title: 000263487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11ClN4O
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: -1217.06898460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3772 -8.1891 0.0051 8.1977

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3060 -112.3995 -115.6408 37.3489 -0.0125 0.0167

JOB |

Energies

Energy Value Units
SCF Done: -1217.06899588 Eh
Zero-point correction 0.212895 Eh
Thermal correction to Energy 0.229526 Eh
Thermal correction to Enthalpy 0.230470 Eh
Thermal correction to Gibbs Free Energy 0.166229 Eh
Sum of electronic and zero-point Energies -1216.856101 Eh
Sum of electronic and thermal Energies -1216.839470 Eh
Sum of electronic and thermal Enthalpies -1216.838526 Eh
Sum of electronic and thermal Free Energies -1216.902767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0082 -8.1977 0.0031 8.1977

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7150 -112.7447 -115.6410 40.1476 -0.0084 0.0041

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