GENERAL INFO

Title: 000232991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10N6O
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: -637.631902572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4888 0.0079 4.5370 5.1748

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5548 -63.0630 -75.9297 0.0263 15.0172 -0.0106

JOB |

Energies

Energy Value Units
SCF Done: -637.631899913 Eh
Zero-point correction 0.179343 Eh
Thermal correction to Energy 0.191278 Eh
Thermal correction to Enthalpy 0.192222 Eh
Thermal correction to Gibbs Free Energy 0.139990 Eh
Sum of electronic and zero-point Energies -637.452557 Eh
Sum of electronic and thermal Energies -637.440622 Eh
Sum of electronic and thermal Enthalpies -637.439677 Eh
Sum of electronic and thermal Free Energies -637.491910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4469 0.0128 4.5597 5.1748

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0274 -63.0629 -76.5353 0.0482 14.7635 -0.0071

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