GENERAL INFO

Title: 000295879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N5O2
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: -695.587872236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -3.2475 1.1029 3.4297

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0217 -60.0145 -81.1568 -1.5860 -4.7147 -9.5415

JOB |

Energies

Energy Value Units
SCF Done: -695.587909574 Eh
Zero-point correction 0.174240 Eh
Thermal correction to Energy 0.186999 Eh
Thermal correction to Enthalpy 0.187943 Eh
Thermal correction to Gibbs Free Energy 0.135438 Eh
Sum of electronic and zero-point Energies -695.413669 Eh
Sum of electronic and thermal Energies -695.400911 Eh
Sum of electronic and thermal Enthalpies -695.399967 Eh
Sum of electronic and thermal Free Energies -695.452471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -3.4294 0.0020 3.4294

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2307 -55.8413 -84.5726 -0.0005 -4.7712 -0.0005

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