GENERAL INFO

Title: 000149673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -834.127048049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0335 5.7389 2.6985 7.5157

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1188 -102.0789 -104.3074 -11.9199 -6.3305 3.2599

JOB |

Energies

Energy Value Units
SCF Done: -834.127070911 Eh
Zero-point correction 0.262488 Eh
Thermal correction to Energy 0.279964 Eh
Thermal correction to Enthalpy 0.280908 Eh
Thermal correction to Gibbs Free Energy 0.216076 Eh
Sum of electronic and zero-point Energies -833.864583 Eh
Sum of electronic and thermal Energies -833.847107 Eh
Sum of electronic and thermal Enthalpies -833.846163 Eh
Sum of electronic and thermal Free Energies -833.910995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4602 -5.8475 -1.5478 7.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1934 -100.2531 -104.2553 14.2159 4.7583 4.4456

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