GENERAL INFO

Title: 000241679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9N3O2
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: -662.167524588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8540 1.9583 0.1983 7.1311

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9147 -77.5802 -82.2918 14.8985 -1.8516 1.0302

JOB |

Energies

Energy Value Units
SCF Done: -662.167514466 Eh
Zero-point correction 0.173000 Eh
Thermal correction to Energy 0.184826 Eh
Thermal correction to Enthalpy 0.185770 Eh
Thermal correction to Gibbs Free Energy 0.133803 Eh
Sum of electronic and zero-point Energies -661.994514 Eh
Sum of electronic and thermal Energies -661.982688 Eh
Sum of electronic and thermal Enthalpies -661.981744 Eh
Sum of electronic and thermal Free Energies -662.033712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8853 -1.7999 -0.4517 7.1310

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2418 -78.6005 -81.8614 -14.8705 -0.6401 1.6166

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