GENERAL INFO

Title: 000246533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N4O2
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: -641.358227813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1855 -3.1980 0.1741 3.8774

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6309 -78.8343 -74.3140 5.1278 -0.3905 0.0466

JOB |

Energies

Energy Value Units
SCF Done: -641.358232902 Eh
Zero-point correction 0.176968 Eh
Thermal correction to Energy 0.189258 Eh
Thermal correction to Enthalpy 0.190202 Eh
Thermal correction to Gibbs Free Energy 0.138217 Eh
Sum of electronic and zero-point Energies -641.181265 Eh
Sum of electronic and thermal Energies -641.168975 Eh
Sum of electronic and thermal Enthalpies -641.168031 Eh
Sum of electronic and thermal Free Energies -641.220016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4363 3.0159 0.0038 3.8770

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9318 -79.7443 -74.3227 3.6797 -0.0022 -0.0002

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