GENERAL INFO

Title: 000152549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 3 O 2
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: -622.961171734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8511 2.4572 -4.8454 5.7395

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1654 -77.3577 -80.4487 -3.8724 5.5394 -0.9896

JOB |

Energies

Energy Value Units
SCF Done: -622.961188094 Eh
Zero-point correction 0.144736 Eh
Thermal correction to Energy 0.155264 Eh
Thermal correction to Enthalpy 0.156208 Eh
Thermal correction to Gibbs Free Energy 0.107995 Eh
Sum of electronic and zero-point Energies -622.816452 Eh
Sum of electronic and thermal Energies -622.805924 Eh
Sum of electronic and thermal Enthalpies -622.804980 Eh
Sum of electronic and thermal Free Energies -622.853193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5787 -5.5182 0.0101 5.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0804 -78.0771 -78.7922 8.1786 -0.0180 0.0215

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