GENERAL INFO

Title: 000188337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 N 4 O 2
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: -721.119585248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7293 1.0999 -0.6442 3.9411

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5410 -92.2902 -91.8788 -6.9539 9.8005 4.9877

JOB |

Energies

Energy Value Units
SCF Done: -721.119599678 Eh
Zero-point correction 0.257483 Eh
Thermal correction to Energy 0.273580 Eh
Thermal correction to Enthalpy 0.274525 Eh
Thermal correction to Gibbs Free Energy 0.211668 Eh
Sum of electronic and zero-point Energies -720.862117 Eh
Sum of electronic and thermal Energies -720.846019 Eh
Sum of electronic and thermal Enthalpies -720.845075 Eh
Sum of electronic and thermal Free Energies -720.907931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7687 -1.1375 0.1894 3.9412

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3578 -96.1702 -87.2092 -10.8340 -2.7982 -0.6626

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