GENERAL INFO

Title: 000198669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 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: -224.886569863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1912 -1.0820 1.4445 4.5633

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.8605 -22.7982 -23.4201 -0.1014 0.5901 -0.4578

JOB |

Energies

Energy Value Units
SCF Done: -224.886562355 Eh
Zero-point correction 0.059240 Eh
Thermal correction to Energy 0.064056 Eh
Thermal correction to Enthalpy 0.065000 Eh
Thermal correction to Gibbs Free Energy 0.032354 Eh
Sum of electronic and zero-point Energies -224.827322 Eh
Sum of electronic and thermal Energies -224.822507 Eh
Sum of electronic and thermal Enthalpies -224.821563 Eh
Sum of electronic and thermal Free Energies -224.854208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3259 1.4528 0.0002 4.5634

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.5436 -22.5644 -23.5737 0.3726 0.0007 0.0009

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