GENERAL INFO

Title: 000243056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148002
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: -662.480409751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3763 3.2881 1.1275 3.4964

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5631 -80.1924 -81.6281 -15.3351 4.1835 -2.3306

JOB |

Energies

Energy Value Units
SCF Done: -662.480422821 Eh
Zero-point correction 0.187620 Eh
Thermal correction to Energy 0.200908 Eh
Thermal correction to Enthalpy 0.201852 Eh
Thermal correction to Gibbs Free Energy 0.146559 Eh
Sum of electronic and zero-point Energies -662.292803 Eh
Sum of electronic and thermal Energies -662.279515 Eh
Sum of electronic and thermal Enthalpies -662.278571 Eh
Sum of electronic and thermal Free Energies -662.333863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2018 3.4224 -0.6853 3.4962

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8398 -78.4341 -81.1063 16.0425 5.6644 2.2832

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