GENERAL INFO

Title: 000222669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132469
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: -641.451229158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4638 -0.1539 -0.0222 0.4892

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3944 -74.0846 -78.0209 -3.3440 -0.7639 0.1894

JOB |

Energies

Energy Value Units
SCF Done: -641.451224540 Eh
Zero-point correction 0.178485 Eh
Thermal correction to Energy 0.190996 Eh
Thermal correction to Enthalpy 0.191940 Eh
Thermal correction to Gibbs Free Energy 0.139386 Eh
Sum of electronic and zero-point Energies -641.272739 Eh
Sum of electronic and thermal Energies -641.260228 Eh
Sum of electronic and thermal Enthalpies -641.259284 Eh
Sum of electronic and thermal Free Energies -641.311838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4705 0.1345 0.0064 0.4894

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0057 -74.3221 -78.0448 2.4501 0.0202 0.0328

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