GENERAL INFO

Title: 000151609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 N 6 O 1
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: -636.337473995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0771 -1.4302 1.1743 6.3526

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4696 -51.8588 -76.6919 -4.2629 2.5795 -4.4088

JOB |

Energies

Energy Value Units
SCF Done: -636.337505961 Eh
Zero-point correction 0.155749 Eh
Thermal correction to Energy 0.167184 Eh
Thermal correction to Enthalpy 0.168128 Eh
Thermal correction to Gibbs Free Energy 0.118856 Eh
Sum of electronic and zero-point Energies -636.181757 Eh
Sum of electronic and thermal Energies -636.170322 Eh
Sum of electronic and thermal Enthalpies -636.169378 Eh
Sum of electronic and thermal Free Energies -636.218650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2421 -0.9916 -0.6368 6.3524

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7931 -52.3977 -77.4190 6.6335 2.4179 2.9337

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