GENERAL INFO

Title: 000266207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11N3O2
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: -587.207498931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5916 0.2376 0.2153 1.6236

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1403 -75.4839 -74.9638 -6.2830 3.6732 8.1536

JOB |

Energies

Energy Value Units
SCF Done: -587.207493910 Eh
Zero-point correction 0.178967 Eh
Thermal correction to Energy 0.192275 Eh
Thermal correction to Enthalpy 0.193219 Eh
Thermal correction to Gibbs Free Energy 0.136944 Eh
Sum of electronic and zero-point Energies -587.028527 Eh
Sum of electronic and thermal Energies -587.015219 Eh
Sum of electronic and thermal Enthalpies -587.014275 Eh
Sum of electronic and thermal Free Energies -587.070550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5929 -0.1528 0.2745 1.6236

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6047 -83.2829 -67.7570 -6.3371 0.6197 -3.3758

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