GENERAL INFO

Title: 000091569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 6
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -794.668743553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9495 -2.4019 -0.0274 3.8039

Quadrupole moment

XX YY ZZ XY XZ YZ
3.5177 -77.3848 -106.4672 11.4979 -2.4125 -2.9019

JOB |

Energies

Energy Value Units
SCF Done: -794.668765038 Eh
Zero-point correction 0.285664 Eh
Thermal correction to Energy 0.303103 Eh
Thermal correction to Enthalpy 0.304048 Eh
Thermal correction to Gibbs Free Energy 0.238912 Eh
Sum of electronic and zero-point Energies -794.383101 Eh
Sum of electronic and thermal Energies -794.365662 Eh
Sum of electronic and thermal Enthalpies -794.364717 Eh
Sum of electronic and thermal Free Energies -794.429853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6921 2.3161 0.0114 3.5513

Quadrupole moment

XX YY ZZ XY XZ YZ
3.3351 -77.2743 -106.7804 11.5170 -0.0497 0.0133

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