GENERAL INFO

Title: 000078761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51881
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: -493.986866349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.6399 0.6399

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2755 -58.1523 -57.8176 -18.5049 0.0004 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -493.986858690 Eh
Zero-point correction 0.161245 Eh
Thermal correction to Energy 0.170862 Eh
Thermal correction to Enthalpy 0.171806 Eh
Thermal correction to Gibbs Free Energy 0.126376 Eh
Sum of electronic and zero-point Energies -493.825614 Eh
Sum of electronic and thermal Energies -493.815997 Eh
Sum of electronic and thermal Enthalpies -493.815053 Eh
Sum of electronic and thermal Free Energies -493.860483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.6400 0.6400

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9028 -63.5261 -57.8305 19.5981 -0.0004 0.0004

Report data Creative Commons License
This HTML file Creative Commons License