GENERAL INFO

Title: 000095034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 5 O 2
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: -695.547562535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6568 0.0771 0.0002 6.6572

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6142 -86.2705 -82.4399 3.5146 0.0043 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -695.547565596 Eh
Zero-point correction 0.172907 Eh
Thermal correction to Energy 0.186018 Eh
Thermal correction to Enthalpy 0.186962 Eh
Thermal correction to Gibbs Free Energy 0.134065 Eh
Sum of electronic and zero-point Energies -695.374659 Eh
Sum of electronic and thermal Energies -695.361548 Eh
Sum of electronic and thermal Enthalpies -695.360604 Eh
Sum of electronic and thermal Free Energies -695.413500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6556 -0.1453 -0.0002 6.6572

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5186 -86.1980 -82.4399 -3.7162 -0.0028 -0.0002

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