GENERAL INFO

Title: 000231241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9NO5
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: -778.161487700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9855 10.4734 0.0008 11.2061

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6041 -81.9060 -85.6360 4.3500 -0.0046 0.0068

JOB |

Energies

Energy Value Units
SCF Done: -778.161490518 Eh
Zero-point correction 0.171582 Eh
Thermal correction to Energy 0.185207 Eh
Thermal correction to Enthalpy 0.186151 Eh
Thermal correction to Gibbs Free Energy 0.131256 Eh
Sum of electronic and zero-point Energies -777.989909 Eh
Sum of electronic and thermal Energies -777.976284 Eh
Sum of electronic and thermal Enthalpies -777.975340 Eh
Sum of electronic and thermal Free Energies -778.030235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5292 10.2499 0.0008 11.2060

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0849 -84.1858 -85.6364 4.8273 -0.0042 0.0071

Report data Creative Commons License
This HTML file Creative Commons License