GENERAL INFO

Title: 000096726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -694.340728511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9643 8.0328 0.0004 8.5623

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1987 -82.0835 -80.8869 13.5480 0.0043 0.0036

JOB |

Energies

Energy Value Units
SCF Done: -694.340727048 Eh
Zero-point correction 0.149943 Eh
Thermal correction to Energy 0.161879 Eh
Thermal correction to Enthalpy 0.162823 Eh
Thermal correction to Gibbs Free Energy 0.112234 Eh
Sum of electronic and zero-point Energies -694.190784 Eh
Sum of electronic and thermal Energies -694.178848 Eh
Sum of electronic and thermal Enthalpies -694.177904 Eh
Sum of electronic and thermal Free Energies -694.228493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1584 -7.9586 -0.0004 8.5624

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4968 -83.4195 -80.8868 -13.3628 -0.0046 0.0039

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