GENERAL INFO

Title: 000243069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147997
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: -641.420193415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2731 -3.3605 -0.3757 4.7061

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6444 -62.5371 -77.8577 9.7551 1.0879 1.7929

JOB |

Energies

Energy Value Units
SCF Done: -641.420192840 Eh
Zero-point correction 0.176352 Eh
Thermal correction to Energy 0.189908 Eh
Thermal correction to Enthalpy 0.190852 Eh
Thermal correction to Gibbs Free Energy 0.134694 Eh
Sum of electronic and zero-point Energies -641.243841 Eh
Sum of electronic and thermal Energies -641.230285 Eh
Sum of electronic and thermal Enthalpies -641.229340 Eh
Sum of electronic and thermal Free Energies -641.285499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2847 -3.3703 0.0039 4.7062

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1322 -61.5047 -78.0644 9.6436 -0.0260 -0.0603

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