GENERAL INFO

Title: 000083176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 3 O 3
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: -699.285523349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2196 1.6046 0.0705 1.6211

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8428 -94.8546 -83.3924 -16.0436 -0.3445 -0.5219

JOB |

Energies

Energy Value Units
SCF Done: -699.285521015 Eh
Zero-point correction 0.170477 Eh
Thermal correction to Energy 0.183501 Eh
Thermal correction to Enthalpy 0.184445 Eh
Thermal correction to Gibbs Free Energy 0.130072 Eh
Sum of electronic and zero-point Energies -699.115044 Eh
Sum of electronic and thermal Energies -699.102020 Eh
Sum of electronic and thermal Enthalpies -699.101076 Eh
Sum of electronic and thermal Free Energies -699.155449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1642 -1.6127 0.0157 1.6212

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7921 -95.8624 -83.3718 -14.8702 -0.0050 0.0034

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