GENERAL INFO

Title: 000107297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -454.750156001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3373 0.0536 -1.2079 1.2553

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3623 -42.6751 -51.7872 -9.4816 -1.2190 -0.5904

JOB |

Energies

Energy Value Units
SCF Done: -454.750170000 Eh
Zero-point correction 0.134672 Eh
Thermal correction to Energy 0.143266 Eh
Thermal correction to Enthalpy 0.144210 Eh
Thermal correction to Gibbs Free Energy 0.100829 Eh
Sum of electronic and zero-point Energies -454.615498 Eh
Sum of electronic and thermal Energies -454.606904 Eh
Sum of electronic and thermal Enthalpies -454.605960 Eh
Sum of electronic and thermal Free Energies -454.649341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3576 -0.0139 1.2033 1.2554

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4683 -43.6833 -51.8991 10.9846 -0.4570 0.7893

Report data Creative Commons License
This HTML file Creative Commons License