GENERAL INFO

Title: 000261711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15ClN4
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: -1182.41570298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4443 -1.1681 3.8054 5.9664

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9162 -105.8379 -114.6114 2.5267 7.3691 -1.7454

JOB |

Energies

Energy Value Units
SCF Done: -1182.41567412 Eh
Zero-point correction 0.261446 Eh
Thermal correction to Energy 0.278839 Eh
Thermal correction to Enthalpy 0.279783 Eh
Thermal correction to Gibbs Free Energy 0.212249 Eh
Sum of electronic and zero-point Energies -1182.154228 Eh
Sum of electronic and thermal Energies -1182.136835 Eh
Sum of electronic and thermal Enthalpies -1182.135891 Eh
Sum of electronic and thermal Free Energies -1182.203425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9099 0.8528 3.2817 5.9669

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6037 -106.5890 -110.3433 1.4605 -2.7117 1.8400

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