GENERAL INFO

Title: 000281993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14N4O3
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: -756.988833548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8767 3.4976 -3.2121 5.1062

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8159 -91.9192 -90.4884 29.2312 -17.5753 2.8910

JOB |

Energies

Energy Value Units
SCF Done: -756.988853925 Eh
Zero-point correction 0.230997 Eh
Thermal correction to Energy 0.247335 Eh
Thermal correction to Enthalpy 0.248279 Eh
Thermal correction to Gibbs Free Energy 0.184768 Eh
Sum of electronic and zero-point Energies -756.757857 Eh
Sum of electronic and thermal Energies -756.741519 Eh
Sum of electronic and thermal Enthalpies -756.740575 Eh
Sum of electronic and thermal Free Energies -756.804086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7585 4.2489 2.2184 5.1055

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7260 -92.7182 -87.6560 -33.3371 -9.7708 0.1438

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