GENERAL INFO

Title: 000000597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 N 3 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: -394.421384506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0752 1.3676 0.0090 9.1777

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0240 -38.9017 -48.9517 -5.6816 0.0296 0.0131

JOB |

Energies

Energy Value Units
SCF Done: -394.421383515 Eh
Zero-point correction 0.095791 Eh
Thermal correction to Energy 0.102602 Eh
Thermal correction to Enthalpy 0.103546 Eh
Thermal correction to Gibbs Free Energy 0.064994 Eh
Sum of electronic and zero-point Energies -394.325593 Eh
Sum of electronic and thermal Energies -394.318782 Eh
Sum of electronic and thermal Enthalpies -394.317838 Eh
Sum of electronic and thermal Free Energies -394.356389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0947 -1.2314 0.0072 9.1777

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2450 -39.2021 -48.9516 -5.2491 -0.0309 -0.0142

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