GENERAL INFO

Title: 000017804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -563.651173169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1832 0.1742 -0.0005 0.2528

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7449 -57.4128 -74.5278 0.0073 -0.0048 -0.0053

JOB |

Energies

Energy Value Units
SCF Done: -563.651170329 Eh
Zero-point correction 0.195775 Eh
Thermal correction to Energy 0.208524 Eh
Thermal correction to Enthalpy 0.209468 Eh
Thermal correction to Gibbs Free Energy 0.155200 Eh
Sum of electronic and zero-point Energies -563.455395 Eh
Sum of electronic and thermal Energies -563.442646 Eh
Sum of electronic and thermal Enthalpies -563.441702 Eh
Sum of electronic and thermal Free Energies -563.495970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1824 0.1751 0.0005 0.2529

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7561 -57.4243 -74.5278 -0.0153 -0.0049 0.0051

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