GENERAL INFO

Title: 000235291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N4O3
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: -793.883476288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5784 -1.3386 0.1795 3.8248

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2832 -100.3751 -90.1824 -4.3045 4.7180 1.0761

JOB |

Energies

Energy Value Units
SCF Done: -793.883483708 Eh
Zero-point correction 0.216157 Eh
Thermal correction to Energy 0.231733 Eh
Thermal correction to Enthalpy 0.232677 Eh
Thermal correction to Gibbs Free Energy 0.172780 Eh
Sum of electronic and zero-point Energies -793.667327 Eh
Sum of electronic and thermal Energies -793.651751 Eh
Sum of electronic and thermal Enthalpies -793.650807 Eh
Sum of electronic and thermal Free Energies -793.710703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4702 1.4600 0.6767 3.8252

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8237 -99.5293 -89.6744 -3.7962 -5.1375 -1.7701

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