GENERAL INFO

Title: 000297982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N4O2
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: -716.193291558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3464 -4.2704 -0.0078 9.3754

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0427 -88.9698 -77.0618 -4.2314 -0.0149 0.0192

JOB |

Energies

Energy Value Units
SCF Done: -716.193288194 Eh
Zero-point correction 0.164791 Eh
Thermal correction to Energy 0.176028 Eh
Thermal correction to Enthalpy 0.176972 Eh
Thermal correction to Gibbs Free Energy 0.125499 Eh
Sum of electronic and zero-point Energies -716.028498 Eh
Sum of electronic and thermal Energies -716.017260 Eh
Sum of electronic and thermal Enthalpies -716.016316 Eh
Sum of electronic and thermal Free Energies -716.067789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3846 4.1949 -0.0094 9.3754

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9614 -89.2004 -77.0621 4.1474 -0.0095 0.0623

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