GENERAL INFO

Title: 000252069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154569
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: -720.994891896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0227 -1.1960 1.4761 1.8999

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6805 -89.4261 -81.5061 8.3542 15.2224 4.0099

JOB |

Energies

Energy Value Units
SCF Done: -720.994856566 Eh
Zero-point correction 0.255586 Eh
Thermal correction to Energy 0.271543 Eh
Thermal correction to Enthalpy 0.272487 Eh
Thermal correction to Gibbs Free Energy 0.209980 Eh
Sum of electronic and zero-point Energies -720.739271 Eh
Sum of electronic and thermal Energies -720.723313 Eh
Sum of electronic and thermal Enthalpies -720.722369 Eh
Sum of electronic and thermal Free Energies -720.784876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5043 1.6947 -0.6952 1.8999

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9283 -89.2396 -89.2168 -4.3827 -11.6896 0.4684

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