GENERAL INFO

Title: 000254925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N3O3
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: -700.547187277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5453 -7.6002 -1.3056 9.4983

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4367 -84.3580 -86.5581 -12.6752 2.9698 0.8892

JOB |

Energies

Energy Value Units
SCF Done: -700.547204746 Eh
Zero-point correction 0.192167 Eh
Thermal correction to Energy 0.206770 Eh
Thermal correction to Enthalpy 0.207714 Eh
Thermal correction to Gibbs Free Energy 0.148605 Eh
Sum of electronic and zero-point Energies -700.355038 Eh
Sum of electronic and thermal Energies -700.340435 Eh
Sum of electronic and thermal Enthalpies -700.339491 Eh
Sum of electronic and thermal Free Energies -700.398599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8649 6.9256 2.8032 9.4984

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6116 -86.8401 -86.5445 11.6748 -0.7338 0.4538

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