GENERAL INFO

Title: 000221094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7N5O
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: -581.070833731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3489 -4.0319 -0.0383 10.1813

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4063 -67.8564 -71.3631 -17.7660 0.4526 -0.5823

JOB |

Energies

Energy Value Units
SCF Done: -581.070829131 Eh
Zero-point correction 0.139885 Eh
Thermal correction to Energy 0.150436 Eh
Thermal correction to Enthalpy 0.151380 Eh
Thermal correction to Gibbs Free Energy 0.103858 Eh
Sum of electronic and zero-point Energies -580.930944 Eh
Sum of electronic and thermal Energies -580.920393 Eh
Sum of electronic and thermal Enthalpies -580.919449 Eh
Sum of electronic and thermal Free Energies -580.966971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1823 -4.3928 -0.2228 10.1814

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9742 -69.7071 -71.3439 -17.8353 0.8174 -0.8479

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