GENERAL INFO

Title: 000232058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2O4
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: -797.718768639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5627 -91.8513 -96.0239 -13.0390 0.0007 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -797.718768611 Eh
Zero-point correction 0.214841 Eh
Thermal correction to Energy 0.231018 Eh
Thermal correction to Enthalpy 0.231963 Eh
Thermal correction to Gibbs Free Energy 0.169617 Eh
Sum of electronic and zero-point Energies -797.503927 Eh
Sum of electronic and thermal Energies -797.487750 Eh
Sum of electronic and thermal Enthalpies -797.486806 Eh
Sum of electronic and thermal Free Energies -797.549151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5615 -91.8526 -96.0239 -13.0377 -0.0007 0.0004

Report data Creative Commons License
This HTML file Creative Commons License