GENERAL INFO

Title: 000255808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156174
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: -581.006220442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6628 -4.1385 -0.1416 7.8447

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3978 -81.1201 -69.0373 -11.6503 0.4881 3.4695

JOB |

Energies

Energy Value Units
SCF Done: -581.006244125 Eh
Zero-point correction 0.138463 Eh
Thermal correction to Energy 0.148566 Eh
Thermal correction to Enthalpy 0.149511 Eh
Thermal correction to Gibbs Free Energy 0.102179 Eh
Sum of electronic and zero-point Energies -580.867781 Eh
Sum of electronic and thermal Energies -580.857678 Eh
Sum of electronic and thermal Enthalpies -580.856734 Eh
Sum of electronic and thermal Free Energies -580.904065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7526 -3.9569 -0.5332 7.8447

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9599 -82.0988 -68.4196 -10.6641 -0.8801 2.1965

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