GENERAL INFO

Title: 000078668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -379.572591890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5109 4.8092 -0.0402 5.0411

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5545 -50.7679 -49.8111 4.6707 -0.1239 0.0975

JOB |

Energies

Energy Value Units
SCF Done: -379.572589426 Eh
Zero-point correction 0.129759 Eh
Thermal correction to Energy 0.137590 Eh
Thermal correction to Enthalpy 0.138534 Eh
Thermal correction to Gibbs Free Energy 0.096559 Eh
Sum of electronic and zero-point Energies -379.442831 Eh
Sum of electronic and thermal Energies -379.434999 Eh
Sum of electronic and thermal Enthalpies -379.434055 Eh
Sum of electronic and thermal Free Energies -379.476030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7318 -4.7339 0.0576 5.0410

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1635 -51.6552 -49.8128 -4.1071 0.1144 0.1416

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