GENERAL INFO

Title: 000227053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15ClN4
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: -1068.24926128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2073 -2.9534 -1.0436 6.0768

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3063 -89.4254 -97.9878 -3.4470 -1.8146 2.1036

JOB |

Energies

Energy Value Units
SCF Done: -1068.24919826 Eh
Zero-point correction 0.246606 Eh
Thermal correction to Energy 0.260851 Eh
Thermal correction to Enthalpy 0.261795 Eh
Thermal correction to Gibbs Free Energy 0.203621 Eh
Sum of electronic and zero-point Energies -1068.002592 Eh
Sum of electronic and thermal Energies -1067.988347 Eh
Sum of electronic and thermal Enthalpies -1067.987403 Eh
Sum of electronic and thermal Free Energies -1068.045577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9793 -3.3347 -1.0108 6.0775

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5505 -91.1901 -97.6523 -4.9653 -1.2883 2.3472

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