GENERAL INFO

Title: 000263653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2O5
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: -833.605561082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9064 1.3047 1.7106 2.8745

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8116 -87.6775 -77.7653 -0.3427 0.3869 10.1864

JOB |

Energies

Energy Value Units
SCF Done: -833.605540356 Eh
Zero-point correction 0.188924 Eh
Thermal correction to Energy 0.204633 Eh
Thermal correction to Enthalpy 0.205577 Eh
Thermal correction to Gibbs Free Energy 0.146589 Eh
Sum of electronic and zero-point Energies -833.416616 Eh
Sum of electronic and thermal Energies -833.400908 Eh
Sum of electronic and thermal Enthalpies -833.399963 Eh
Sum of electronic and thermal Free Energies -833.458951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1609 -1.3926 -1.2860 2.8744

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9714 -84.2759 -81.9758 -3.9535 -4.7364 10.8475

Report data Creative Commons License
This HTML file Creative Commons License