GENERAL INFO

Title: 000148399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 1 O 4
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: -742.326651157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7690 -2.2387 -0.1466 3.5638

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2843 -91.9326 -82.5668 18.2880 -3.8268 1.6924

JOB |

Energies

Energy Value Units
SCF Done: -742.326659539 Eh
Zero-point correction 0.196005 Eh
Thermal correction to Energy 0.210774 Eh
Thermal correction to Enthalpy 0.211718 Eh
Thermal correction to Gibbs Free Energy 0.151006 Eh
Sum of electronic and zero-point Energies -742.130655 Eh
Sum of electronic and thermal Energies -742.115886 Eh
Sum of electronic and thermal Enthalpies -742.114942 Eh
Sum of electronic and thermal Free Energies -742.175654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9181 2.0423 -0.1157 3.5637

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5598 -89.1666 -83.1044 -17.3911 5.9047 2.2609

Report data Creative Commons License
This HTML file Creative Commons License