GENERAL INFO

Title: 000246722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151497
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: -587.326081834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2206 -8.7032 -0.0563 11.9720

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3095 -72.6449 -72.2697 5.1277 -5.5592 0.4265

JOB |

Energies

Energy Value Units
SCF Done: -587.326055002 Eh
Zero-point correction 0.183700 Eh
Thermal correction to Energy 0.195859 Eh
Thermal correction to Enthalpy 0.196803 Eh
Thermal correction to Gibbs Free Energy 0.145429 Eh
Sum of electronic and zero-point Energies -587.142355 Eh
Sum of electronic and thermal Energies -587.130196 Eh
Sum of electronic and thermal Enthalpies -587.129252 Eh
Sum of electronic and thermal Free Energies -587.180626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2557 7.5805 -0.4393 11.9718

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2540 -72.0705 -72.8885 6.3269 3.9314 0.2116

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