GENERAL INFO

Title: 000255081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N3O2
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: -586.120569551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2879 1.3432 0.0007 3.5517

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5991 -73.6918 -70.5426 -7.5098 0.0243 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -586.120570980 Eh
Zero-point correction 0.159604 Eh
Thermal correction to Energy 0.169882 Eh
Thermal correction to Enthalpy 0.170826 Eh
Thermal correction to Gibbs Free Energy 0.123075 Eh
Sum of electronic and zero-point Energies -585.960967 Eh
Sum of electronic and thermal Energies -585.950689 Eh
Sum of electronic and thermal Enthalpies -585.949745 Eh
Sum of electronic and thermal Free Energies -585.997496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2731 1.3790 0.0029 3.5517

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9092 -73.9107 -70.5426 -7.4678 0.0058 -0.0032

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