GENERAL INFO

Title: 000075874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 N 4 O 3
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: -797.481258875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0042 0.0354 -0.9906 0.9912

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9772 -87.1440 -97.3947 -0.1323 0.3038 0.4541

JOB |

Energies

Energy Value Units
SCF Done: -797.481208902 Eh
Zero-point correction 0.282261 Eh
Thermal correction to Energy 0.301184 Eh
Thermal correction to Enthalpy 0.302128 Eh
Thermal correction to Gibbs Free Energy 0.229590 Eh
Sum of electronic and zero-point Energies -797.198947 Eh
Sum of electronic and thermal Energies -797.180025 Eh
Sum of electronic and thermal Enthalpies -797.179080 Eh
Sum of electronic and thermal Free Energies -797.251619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0376 -0.0089 -0.9908 0.9915

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1962 -86.9317 -97.7028 0.0876 -0.5498 0.2299

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