GENERAL INFO

Title: 000286306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11N3O3
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: -624.370291944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2744 -2.7560 -0.8001 3.6617

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0377 -81.7322 -68.9309 -5.3434 -9.5271 -3.6867

JOB |

Energies

Energy Value Units
SCF Done: -624.370286018 Eh
Zero-point correction 0.182366 Eh
Thermal correction to Energy 0.194801 Eh
Thermal correction to Enthalpy 0.195745 Eh
Thermal correction to Gibbs Free Energy 0.142862 Eh
Sum of electronic and zero-point Energies -624.187920 Eh
Sum of electronic and thermal Energies -624.175485 Eh
Sum of electronic and thermal Enthalpies -624.174541 Eh
Sum of electronic and thermal Free Energies -624.227424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8435 3.1459 0.3408 3.6622

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0452 -79.3528 -67.6675 -8.9957 4.6265 -3.8953

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