GENERAL INFO

Title: 000262454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6N2O2
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: -453.537982324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2452 -1.4801 0.0013 3.5669

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4119 -56.3074 -52.8680 7.7090 0.0403 -0.0236

JOB |

Energies

Energy Value Units
SCF Done: -453.537968705 Eh
Zero-point correction 0.110658 Eh
Thermal correction to Energy 0.117905 Eh
Thermal correction to Enthalpy 0.118850 Eh
Thermal correction to Gibbs Free Energy 0.078978 Eh
Sum of electronic and zero-point Energies -453.427311 Eh
Sum of electronic and thermal Energies -453.420063 Eh
Sum of electronic and thermal Enthalpies -453.419119 Eh
Sum of electronic and thermal Free Energies -453.458991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2907 1.3763 -0.0030 3.5669

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9739 -56.8961 -52.8677 -7.3390 -0.0178 -0.0049

Report data Creative Commons License
This HTML file Creative Commons License