GENERAL INFO

Title: 000231716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N4O
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: -566.260376410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3212 3.4065 -0.0048 7.1807

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3026 -64.5673 -71.9608 -7.2000 -0.0183 0.0065

JOB |

Energies

Energy Value Units
SCF Done: -566.260405233 Eh
Zero-point correction 0.174567 Eh
Thermal correction to Energy 0.185954 Eh
Thermal correction to Enthalpy 0.186898 Eh
Thermal correction to Gibbs Free Energy 0.136751 Eh
Sum of electronic and zero-point Energies -566.085838 Eh
Sum of electronic and thermal Energies -566.074451 Eh
Sum of electronic and thermal Enthalpies -566.073507 Eh
Sum of electronic and thermal Free Energies -566.123654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5486 -2.9461 -0.0048 7.1808

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2650 -65.8031 -71.9611 -7.4065 0.0211 -0.0063

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