GENERAL INFO

Title: 000272901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N4O2
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: -719.931543985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4784 2.1689 2.2532 3.9904

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6363 -91.5687 -89.4832 -0.4425 5.4389 -5.8948

JOB |

Energies

Energy Value Units
SCF Done: -719.931528018 Eh
Zero-point correction 0.236949 Eh
Thermal correction to Energy 0.250890 Eh
Thermal correction to Enthalpy 0.251834 Eh
Thermal correction to Gibbs Free Energy 0.195991 Eh
Sum of electronic and zero-point Energies -719.694579 Eh
Sum of electronic and thermal Energies -719.680638 Eh
Sum of electronic and thermal Enthalpies -719.679694 Eh
Sum of electronic and thermal Free Energies -719.735537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6765 -2.6282 1.3601 3.9901

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3191 -94.5884 -86.9566 0.4232 -4.8739 4.5203

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