GENERAL INFO

Title: 000260616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2O5
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: -987.063091261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1648 -2.3787 2.6738 7.1283

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2757 -108.3949 -120.4693 6.2660 -8.9110 9.3884

JOB |

Energies

Energy Value Units
SCF Done: -987.063090049 Eh
Zero-point correction 0.237009 Eh
Thermal correction to Energy 0.255109 Eh
Thermal correction to Enthalpy 0.256053 Eh
Thermal correction to Gibbs Free Energy 0.188489 Eh
Sum of electronic and zero-point Energies -986.826081 Eh
Sum of electronic and thermal Energies -986.807981 Eh
Sum of electronic and thermal Enthalpies -986.807037 Eh
Sum of electronic and thermal Free Energies -986.874601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1014 -1.8832 -3.1691 7.1286

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1447 -104.6373 -124.4918 -3.2711 -9.8133 -5.3478

Report data Creative Commons License
This HTML file Creative Commons License