GENERAL INFO

Title: 000274178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N2O7
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: -947.055816113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1652 -2.3394 6.6403 7.0423

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3527 -96.1547 -97.4492 -3.0637 4.8013 -7.9918

JOB |

Energies

Energy Value Units
SCF Done: -947.055846478 Eh
Zero-point correction 0.214537 Eh
Thermal correction to Energy 0.232542 Eh
Thermal correction to Enthalpy 0.233486 Eh
Thermal correction to Gibbs Free Energy 0.167778 Eh
Sum of electronic and zero-point Energies -946.841310 Eh
Sum of electronic and thermal Energies -946.823304 Eh
Sum of electronic and thermal Enthalpies -946.822360 Eh
Sum of electronic and thermal Free Energies -946.888069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5548 -5.5993 -4.2346 7.0422

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9860 -91.1296 -104.6259 7.8765 2.9381 2.5763

Report data Creative Commons License
This HTML file Creative Commons License