GENERAL INFO

Title: 000261881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12N6O
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: -638.734678744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9700 0.6078 0.9778 7.0645

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6164 -80.2856 -65.6980 0.3171 -16.6417 -0.1187

JOB |

Energies

Energy Value Units
SCF Done: -638.734704469 Eh
Zero-point correction 0.197112 Eh
Thermal correction to Energy 0.211736 Eh
Thermal correction to Enthalpy 0.212680 Eh
Thermal correction to Gibbs Free Energy 0.155002 Eh
Sum of electronic and zero-point Energies -638.537592 Eh
Sum of electronic and thermal Energies -638.522968 Eh
Sum of electronic and thermal Enthalpies -638.522024 Eh
Sum of electronic and thermal Free Energies -638.579703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0635 0.1337 0.0013 7.0647

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6929 -70.6643 -80.3293 14.5524 0.0102 0.0109

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