GENERAL INFO

Title: 000001894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 5 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: -732.248704506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9330 -3.0627 0.0021 4.9848

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4049 -80.5768 -88.6208 23.9983 -0.0088 0.0042

JOB |

Energies

Energy Value Units
SCF Done: -732.248715006 Eh
Zero-point correction 0.154692 Eh
Thermal correction to Energy 0.166741 Eh
Thermal correction to Enthalpy 0.167685 Eh
Thermal correction to Gibbs Free Energy 0.115798 Eh
Sum of electronic and zero-point Energies -732.094023 Eh
Sum of electronic and thermal Energies -732.081974 Eh
Sum of electronic and thermal Enthalpies -732.081030 Eh
Sum of electronic and thermal Free Energies -732.132917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8508 3.1653 0.0021 4.9848

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5732 -81.4153 -88.6212 23.8272 0.0080 -0.0036

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