GENERAL INFO

Title: 000272094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171519
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: -721.119217233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3740 -2.6662 -1.3240 4.4995

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7912 -93.0872 -86.9480 -5.2650 -4.0363 -4.4333

JOB |

Energies

Energy Value Units
SCF Done: -721.119238869 Eh
Zero-point correction 0.256056 Eh
Thermal correction to Energy 0.272745 Eh
Thermal correction to Enthalpy 0.273689 Eh
Thermal correction to Gibbs Free Energy 0.209648 Eh
Sum of electronic and zero-point Energies -720.863183 Eh
Sum of electronic and thermal Energies -720.846494 Eh
Sum of electronic and thermal Enthalpies -720.845549 Eh
Sum of electronic and thermal Free Energies -720.909591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3582 2.8873 0.7944 4.4994

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1486 -94.2693 -85.5430 5.3734 2.9042 -2.9589

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