GENERAL INFO

Title: 000011361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 5 O 1
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: -581.112016240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6559 -4.6020 0.0003 4.6485

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2855 -83.5649 -71.2553 -13.2072 -0.0005 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -581.111998174 Eh
Zero-point correction 0.140274 Eh
Thermal correction to Energy 0.149999 Eh
Thermal correction to Enthalpy 0.150943 Eh
Thermal correction to Gibbs Free Energy 0.105358 Eh
Sum of electronic and zero-point Energies -580.971724 Eh
Sum of electronic and thermal Energies -580.961999 Eh
Sum of electronic and thermal Enthalpies -580.961055 Eh
Sum of electronic and thermal Free Energies -581.006640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0024 -4.5393 -0.0003 4.6486

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5679 -85.2559 -71.2546 9.5973 -0.0007 -0.0032

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