GENERAL INFO

Title: 000119283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 3 O 6
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: -961.526058584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7055 0.6022 -0.2180 3.7604

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6141 -98.8154 -102.7316 20.7044 2.1945 -5.3560

JOB |

Energies

Energy Value Units
SCF Done: -961.526060003 Eh
Zero-point correction 0.164360 Eh
Thermal correction to Energy 0.180264 Eh
Thermal correction to Enthalpy 0.181208 Eh
Thermal correction to Gibbs Free Energy 0.118758 Eh
Sum of electronic and zero-point Energies -961.361700 Eh
Sum of electronic and thermal Energies -961.345796 Eh
Sum of electronic and thermal Enthalpies -961.344852 Eh
Sum of electronic and thermal Free Energies -961.407302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6692 0.7660 0.3026 3.7605

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2948 -99.7938 -103.1528 -21.1409 3.0126 4.5464

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