GENERAL INFO

Title: 000073560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -493.990914785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0149 0.6496 -0.0047 0.6498

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4975 -53.9614 -58.2160 0.0551 18.6722 -0.0132

JOB |

Energies

Energy Value Units
SCF Done: -493.990910638 Eh
Zero-point correction 0.162507 Eh
Thermal correction to Energy 0.171919 Eh
Thermal correction to Enthalpy 0.172863 Eh
Thermal correction to Gibbs Free Energy 0.127004 Eh
Sum of electronic and zero-point Energies -493.828404 Eh
Sum of electronic and thermal Energies -493.818992 Eh
Sum of electronic and thermal Enthalpies -493.818048 Eh
Sum of electronic and thermal Free Energies -493.863907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0155 -0.6497 0.0042 0.6499

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6676 -54.0002 -61.0469 -0.0692 -18.4775 -0.0138

Report data Creative Commons License
This HTML file Creative Commons License