GENERAL INFO

Title: 000059108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -717.643829577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8163 2.3804 7.3628 8.6280

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6015 -91.5266 -82.5614 8.2904 4.2975 5.4943

JOB |

Energies

Energy Value Units
SCF Done: -717.643925973 Eh
Zero-point correction 0.199619 Eh
Thermal correction to Energy 0.215203 Eh
Thermal correction to Enthalpy 0.216147 Eh
Thermal correction to Gibbs Free Energy 0.153404 Eh
Sum of electronic and zero-point Energies -717.444307 Eh
Sum of electronic and thermal Energies -717.428723 Eh
Sum of electronic and thermal Enthalpies -717.427779 Eh
Sum of electronic and thermal Free Energies -717.490522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8182 -0.4783 7.7224 8.6280

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3979 -94.0377 -80.9355 6.4740 -4.8177 -2.4656

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