GENERAL INFO

Title: 000240000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9NO3
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: -513.837319804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5900 -0.3606 2.0174 2.5938

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2693 -60.0214 -65.1443 0.1256 5.4657 2.3515

JOB |

Energies

Energy Value Units
SCF Done: -513.837310224 Eh
Zero-point correction 0.146832 Eh
Thermal correction to Energy 0.157744 Eh
Thermal correction to Enthalpy 0.158688 Eh
Thermal correction to Gibbs Free Energy 0.109642 Eh
Sum of electronic and zero-point Energies -513.690478 Eh
Sum of electronic and thermal Energies -513.679566 Eh
Sum of electronic and thermal Enthalpies -513.678622 Eh
Sum of electronic and thermal Free Energies -513.727668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7407 -1.6138 1.0463 2.5941

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5686 -64.0507 -60.3460 -6.4253 3.4200 2.0192

Report data Creative Commons License
This HTML file Creative Commons License