GENERAL INFO

Title: 000002006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 5 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: -845.525414394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1681 0.0639 -0.0024 2.1691

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4609 -103.5533 -98.2799 -16.6746 -0.0139 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -845.525413542 Eh
Zero-point correction 0.164897 Eh
Thermal correction to Energy 0.178824 Eh
Thermal correction to Enthalpy 0.179768 Eh
Thermal correction to Gibbs Free Energy 0.122115 Eh
Sum of electronic and zero-point Energies -845.360516 Eh
Sum of electronic and thermal Energies -845.346589 Eh
Sum of electronic and thermal Enthalpies -845.345645 Eh
Sum of electronic and thermal Free Energies -845.403298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1685 0.0511 0.0024 2.1691

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8309 -103.7457 -98.2799 16.5371 -0.0133 -0.0034

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