GENERAL INFO

Title: 000201825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 2 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -454.964733196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4812 0.3423 -0.8397 6.5443

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7491 -45.8055 -43.4719 0.3670 0.4694 -5.3476

JOB |

Energies

Energy Value Units
SCF Done: -454.964730517 Eh
Zero-point correction 0.142603 Eh
Thermal correction to Energy 0.152098 Eh
Thermal correction to Enthalpy 0.153042 Eh
Thermal correction to Gibbs Free Energy 0.106407 Eh
Sum of electronic and zero-point Energies -454.822128 Eh
Sum of electronic and thermal Energies -454.812632 Eh
Sum of electronic and thermal Enthalpies -454.811688 Eh
Sum of electronic and thermal Free Energies -454.858324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1539 -0.6150 -0.0708 6.1849

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6482 -39.2338 -50.0964 0.0533 -0.1115 -0.5832

Report data Creative Commons License
This HTML file Creative Commons License