GENERAL INFO

Title: 000182517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114027
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: -493.959538554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 1.9222 0.0002 1.9222

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0399 -48.5199 -56.7240 -0.0086 2.1140 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -493.959547513 Eh
Zero-point correction 0.161173 Eh
Thermal correction to Energy 0.171229 Eh
Thermal correction to Enthalpy 0.172173 Eh
Thermal correction to Gibbs Free Energy 0.126197 Eh
Sum of electronic and zero-point Energies -493.798374 Eh
Sum of electronic and thermal Energies -493.788318 Eh
Sum of electronic and thermal Enthalpies -493.787374 Eh
Sum of electronic and thermal Free Energies -493.833350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.9221 0.0001 1.9221

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8172 -48.8054 -56.9468 0.0000 3.2069 0.0000

Report data Creative Commons License
This HTML file Creative Commons License