GENERAL INFO

Title: 000250307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16N4O2
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: -721.085165046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3361 -3.1902 1.2324 4.1416

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1371 -74.1242 -91.9233 6.3518 5.4041 0.6358

JOB |

Energies

Energy Value Units
SCF Done: -721.085180328 Eh
Zero-point correction 0.255010 Eh
Thermal correction to Energy 0.271423 Eh
Thermal correction to Enthalpy 0.272367 Eh
Thermal correction to Gibbs Free Energy 0.209396 Eh
Sum of electronic and zero-point Energies -720.830170 Eh
Sum of electronic and thermal Energies -720.813757 Eh
Sum of electronic and thermal Enthalpies -720.812813 Eh
Sum of electronic and thermal Free Energies -720.875784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5622 -3.1149 0.9403 4.1414

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6622 -74.9477 -91.6613 5.9251 5.9793 1.7565

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