GENERAL INFO

Title: 000271588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO4
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: -742.398580825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5875 -1.3853 1.1213 3.1419

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5151 -89.8560 -88.6135 15.1154 -11.2866 3.0804

JOB |

Energies

Energy Value Units
SCF Done: -742.398587232 Eh
Zero-point correction 0.194851 Eh
Thermal correction to Energy 0.210420 Eh
Thermal correction to Enthalpy 0.211364 Eh
Thermal correction to Gibbs Free Energy 0.147652 Eh
Sum of electronic and zero-point Energies -742.203737 Eh
Sum of electronic and thermal Energies -742.188167 Eh
Sum of electronic and thermal Enthalpies -742.187223 Eh
Sum of electronic and thermal Free Energies -742.250935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6206 1.7335 0.0260 3.1422

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2388 -91.8744 -86.1006 19.3047 0.0398 0.0914

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