GENERAL INFO

Title: 000096540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -407.745914200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0152 -5.0832 -0.6589 5.1257

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.9958 -54.1707 -46.6924 0.0423 0.0017 0.2621

JOB |

Energies

Energy Value Units
SCF Done: -407.745915917 Eh
Zero-point correction 0.105986 Eh
Thermal correction to Energy 0.113429 Eh
Thermal correction to Enthalpy 0.114373 Eh
Thermal correction to Gibbs Free Energy 0.074747 Eh
Sum of electronic and zero-point Energies -407.639930 Eh
Sum of electronic and thermal Energies -407.632487 Eh
Sum of electronic and thermal Enthalpies -407.631542 Eh
Sum of electronic and thermal Free Energies -407.671169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0222 5.1255 -0.0356 5.1257

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.9957 -55.9134 -46.8659 0.0081 0.0010 -1.1632

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