GENERAL INFO

Title: 000284203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N3O2
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: -664.532475212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7442 -0.7134 3.3224 9.3812

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5059 -78.2692 -83.4279 -10.9438 6.6213 -5.1621

JOB |

Energies

Energy Value Units
SCF Done: -664.532478148 Eh
Zero-point correction 0.217381 Eh
Thermal correction to Energy 0.231363 Eh
Thermal correction to Enthalpy 0.232308 Eh
Thermal correction to Gibbs Free Energy 0.175084 Eh
Sum of electronic and zero-point Energies -664.315097 Eh
Sum of electronic and thermal Energies -664.301115 Eh
Sum of electronic and thermal Enthalpies -664.300171 Eh
Sum of electronic and thermal Free Energies -664.357394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9756 2.4735 1.1470 9.3806

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9645 -73.9071 -86.2922 -10.8793 4.9873 -1.1677

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