GENERAL INFO

Title: 000007698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4179
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: -742.325250957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1375 2.2329 -2.4006 5.2790

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6100 -77.7204 -88.9976 8.4455 7.0741 3.3455

JOB |

Energies

Energy Value Units
SCF Done: -742.325243140 Eh
Zero-point correction 0.196452 Eh
Thermal correction to Energy 0.211118 Eh
Thermal correction to Enthalpy 0.212062 Eh
Thermal correction to Gibbs Free Energy 0.150529 Eh
Sum of electronic and zero-point Energies -742.128791 Eh
Sum of electronic and thermal Energies -742.114125 Eh
Sum of electronic and thermal Enthalpies -742.113181 Eh
Sum of electronic and thermal Free Energies -742.174714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1351 -2.1270 -2.4990 5.2790

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5959 -77.5451 -89.5918 9.9211 -6.8012 -2.0155

Report data Creative Commons License
This HTML file Creative Commons License