GENERAL INFO

Title: 000149263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 N 2 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: -377.080974404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8387 1.3448 0.0006 5.9915

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7205 -42.7493 -46.3507 1.4812 0.0017 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -377.080949520 Eh
Zero-point correction 0.082434 Eh
Thermal correction to Energy 0.088827 Eh
Thermal correction to Enthalpy 0.089771 Eh
Thermal correction to Gibbs Free Energy 0.051552 Eh
Sum of electronic and zero-point Energies -376.998515 Eh
Sum of electronic and thermal Energies -376.992123 Eh
Sum of electronic and thermal Enthalpies -376.991178 Eh
Sum of electronic and thermal Free Energies -377.029398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7909 1.5375 0.0006 5.9915

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4360 -42.8680 -46.3503 1.6464 0.0018 -0.0011

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