GENERAL INFO

Title: 000027785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18287
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: -563.675012259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3948 0.1736 -0.0273 0.4322

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3485 -58.5639 -75.1682 0.4447 -0.6975 -2.0621

JOB |

Energies

Energy Value Units
SCF Done: -563.675021777 Eh
Zero-point correction 0.196999 Eh
Thermal correction to Energy 0.209408 Eh
Thermal correction to Enthalpy 0.210352 Eh
Thermal correction to Gibbs Free Energy 0.158661 Eh
Sum of electronic and zero-point Energies -563.478022 Eh
Sum of electronic and thermal Energies -563.465614 Eh
Sum of electronic and thermal Enthalpies -563.464670 Eh
Sum of electronic and thermal Free Energies -563.516360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3943 0.1745 -0.0292 0.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4412 -58.5090 -75.2083 0.4121 -0.8858 -1.8164

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