GENERAL INFO

Title: 000295768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N4O2
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: -640.251008068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4172 -4.9000 -0.2170 5.4681

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9443 -78.7941 -75.9531 -1.9614 0.0796 0.4570

JOB |

Energies

Energy Value Units
SCF Done: -640.250992234 Eh
Zero-point correction 0.155325 Eh
Thermal correction to Energy 0.167129 Eh
Thermal correction to Enthalpy 0.168073 Eh
Thermal correction to Gibbs Free Energy 0.116102 Eh
Sum of electronic and zero-point Energies -640.095667 Eh
Sum of electronic and thermal Energies -640.083863 Eh
Sum of electronic and thermal Enthalpies -640.082919 Eh
Sum of electronic and thermal Free Energies -640.134890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1645 4.4589 0.0006 5.4677

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5791 -78.5817 -76.0568 -0.5962 0.0234 -0.0443

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