GENERAL INFO

Title: 000219852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N4O
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: -526.960775708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0536 -0.9725 0.1666 8.1138

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0521 -63.9241 -66.8359 -10.6649 2.1630 -2.2935

JOB |

Energies

Energy Value Units
SCF Done: -526.960775562 Eh
Zero-point correction 0.144971 Eh
Thermal correction to Energy 0.155432 Eh
Thermal correction to Enthalpy 0.156376 Eh
Thermal correction to Gibbs Free Energy 0.108784 Eh
Sum of electronic and zero-point Energies -526.815805 Eh
Sum of electronic and thermal Energies -526.805344 Eh
Sum of electronic and thermal Enthalpies -526.804399 Eh
Sum of electronic and thermal Free Energies -526.851992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0129 -0.2629 -1.2470 8.1136

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0194 -66.7838 -64.9549 7.5144 3.6372 3.0369

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