GENERAL INFO

Title: 000290473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182609
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: -721.055716188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5554 0.7716 1.8898 5.9186

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4245 -88.2381 -104.2950 -11.0402 -19.9338 -5.3981

JOB |

Energies

Energy Value Units
SCF Done: -721.055728314 Eh
Zero-point correction 0.250000 Eh
Thermal correction to Energy 0.267677 Eh
Thermal correction to Enthalpy 0.268621 Eh
Thermal correction to Gibbs Free Energy 0.202756 Eh
Sum of electronic and zero-point Energies -720.805728 Eh
Sum of electronic and thermal Energies -720.788051 Eh
Sum of electronic and thermal Enthalpies -720.787107 Eh
Sum of electronic and thermal Free Energies -720.852972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6727 -1.5848 0.5842 5.9188

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3469 -98.2690 -90.0620 -21.5862 7.4083 6.8686

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