GENERAL INFO

Title: 000251804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154741
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: -695.393936031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2188 1.2391 -3.3791 5.5454

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7335 -91.5649 -84.9416 12.9382 -9.0501 2.6105

JOB |

Energies

Energy Value Units
SCF Done: -695.393938987 Eh
Zero-point correction 0.167227 Eh
Thermal correction to Energy 0.182042 Eh
Thermal correction to Enthalpy 0.182987 Eh
Thermal correction to Gibbs Free Energy 0.122045 Eh
Sum of electronic and zero-point Energies -695.226712 Eh
Sum of electronic and thermal Energies -695.211897 Eh
Sum of electronic and thermal Enthalpies -695.210952 Eh
Sum of electronic and thermal Free Energies -695.271894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2908 0.1745 -3.5083 5.5452

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7970 -89.5722 -88.3501 9.1939 12.9629 -4.7597

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