GENERAL INFO

Title: 000257287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11N3O3
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: -662.514234965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6697 0.5450 -0.1096 1.7599

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4558 -83.2210 -79.8410 0.4553 1.4587 -2.9091

JOB |

Energies

Energy Value Units
SCF Done: -662.514176394 Eh
Zero-point correction 0.188545 Eh
Thermal correction to Energy 0.201639 Eh
Thermal correction to Enthalpy 0.202583 Eh
Thermal correction to Gibbs Free Energy 0.149214 Eh
Sum of electronic and zero-point Energies -662.325631 Eh
Sum of electronic and thermal Energies -662.312537 Eh
Sum of electronic and thermal Enthalpies -662.311593 Eh
Sum of electronic and thermal Free Energies -662.364962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7189 -0.3438 0.1574 1.7600

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7504 -83.3051 -79.5377 0.6744 -0.8807 2.9822

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