GENERAL INFO

Title: 000254101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N2O2
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: -492.699812482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5202 1.3148 -0.0001 2.8426

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6142 -67.8580 -59.1744 4.5802 -0.0007 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -492.699812424 Eh
Zero-point correction 0.136623 Eh
Thermal correction to Energy 0.146358 Eh
Thermal correction to Enthalpy 0.147302 Eh
Thermal correction to Gibbs Free Energy 0.101660 Eh
Sum of electronic and zero-point Energies -492.563189 Eh
Sum of electronic and thermal Energies -492.553455 Eh
Sum of electronic and thermal Enthalpies -492.552511 Eh
Sum of electronic and thermal Free Energies -492.598152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5188 -1.3175 -0.0001 2.8426

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6355 -67.8615 -59.1744 4.5512 0.0008 -0.0010

Report data Creative Commons License
This HTML file Creative Commons License