GENERAL INFO

Title: 000196913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 4 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: -605.525449967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2865 -9.8797 0.4986 9.9755

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4989 -78.3929 -78.8736 -14.7331 0.1742 -1.4906

JOB |

Energies

Energy Value Units
SCF Done: -605.525448167 Eh
Zero-point correction 0.202917 Eh
Thermal correction to Energy 0.215347 Eh
Thermal correction to Enthalpy 0.216292 Eh
Thermal correction to Gibbs Free Energy 0.165101 Eh
Sum of electronic and zero-point Energies -605.322531 Eh
Sum of electronic and thermal Energies -605.310101 Eh
Sum of electronic and thermal Enthalpies -605.309157 Eh
Sum of electronic and thermal Free Energies -605.360347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8671 -9.9308 0.3684 9.9754

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4025 -80.6267 -78.8970 -14.7138 0.2442 -1.7419

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