GENERAL INFO

Title: 000240838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13ClN4O
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: -1218.31692349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5049 -0.0650 1.4876 2.9141

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4035 -90.0816 -113.7415 -8.1642 -12.2767 -3.4621

JOB |

Energies

Energy Value Units
SCF Done: -1218.31689221 Eh
Zero-point correction 0.237945 Eh
Thermal correction to Energy 0.254975 Eh
Thermal correction to Enthalpy 0.255919 Eh
Thermal correction to Gibbs Free Energy 0.190857 Eh
Sum of electronic and zero-point Energies -1218.078948 Eh
Sum of electronic and thermal Energies -1218.061917 Eh
Sum of electronic and thermal Enthalpies -1218.060973 Eh
Sum of electronic and thermal Free Energies -1218.126035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5024 0.1441 1.4864 2.9141

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6691 -89.1443 -114.1109 -4.5747 13.3519 0.1009

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