GENERAL INFO

Title: 000162523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: -680.822429300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5352 -1.0548 0.9400 2.0864

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5245 -75.9611 -78.9042 8.2522 15.9289 -1.5792

JOB |

Energies

Energy Value Units
SCF Done: -680.822438829 Eh
Zero-point correction 0.217601 Eh
Thermal correction to Energy 0.233215 Eh
Thermal correction to Enthalpy 0.234159 Eh
Thermal correction to Gibbs Free Energy 0.172904 Eh
Sum of electronic and zero-point Energies -680.604838 Eh
Sum of electronic and thermal Energies -680.589224 Eh
Sum of electronic and thermal Enthalpies -680.588279 Eh
Sum of electronic and thermal Free Energies -680.649535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5664 -0.9930 0.9555 2.0864

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1462 -75.9692 -79.4155 9.0512 15.3798 -1.7249

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