GENERAL INFO

Title: 000274998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2O4
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: -758.352315561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0663 1.9180 -2.2227 4.2452

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0946 -86.3551 -91.4515 -20.5359 2.7030 0.7038

JOB |

Energies

Energy Value Units
SCF Done: -758.352368875 Eh
Zero-point correction 0.183834 Eh
Thermal correction to Energy 0.198276 Eh
Thermal correction to Enthalpy 0.199220 Eh
Thermal correction to Gibbs Free Energy 0.140333 Eh
Sum of electronic and zero-point Energies -758.168535 Eh
Sum of electronic and thermal Energies -758.154093 Eh
Sum of electronic and thermal Enthalpies -758.153148 Eh
Sum of electronic and thermal Free Energies -758.212035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9316 -1.8445 -2.4549 4.2453

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9095 -88.2264 -91.8453 -19.4000 -4.0633 -0.9860

Report data Creative Commons License
This HTML file Creative Commons License