GENERAL INFO

Title: 000124704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90626
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: -581.092802332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5487 -2.0296 -0.2487 5.9135

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3969 -68.5871 -70.4907 -3.0113 -7.5267 1.3689

JOB |

Energies

Energy Value Units
SCF Done: -581.092836458 Eh
Zero-point correction 0.139155 Eh
Thermal correction to Energy 0.149718 Eh
Thermal correction to Enthalpy 0.150663 Eh
Thermal correction to Gibbs Free Energy 0.101880 Eh
Sum of electronic and zero-point Energies -580.953681 Eh
Sum of electronic and thermal Energies -580.943118 Eh
Sum of electronic and thermal Enthalpies -580.942174 Eh
Sum of electronic and thermal Free Energies -580.990957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4280 2.3465 0.0012 5.9135

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6387 -68.9710 -72.0157 4.1792 -0.0084 -0.0326

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