GENERAL INFO

Title: 000264765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167151
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: -1182.40792766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2168 0.2972 -5.1389 5.6045

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3974 -107.0794 -113.1698 2.0605 -15.9933 -6.6551

JOB |

Energies

Energy Value Units
SCF Done: -1182.40790040 Eh
Zero-point correction 0.262367 Eh
Thermal correction to Energy 0.279283 Eh
Thermal correction to Enthalpy 0.280227 Eh
Thermal correction to Gibbs Free Energy 0.213757 Eh
Sum of electronic and zero-point Energies -1182.145534 Eh
Sum of electronic and thermal Energies -1182.128618 Eh
Sum of electronic and thermal Enthalpies -1182.127674 Eh
Sum of electronic and thermal Free Energies -1182.194143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3045 -1.4450 4.9009 5.6051

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4269 -111.1999 -107.1016 1.8568 -15.2970 3.3637

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