GENERAL INFO

Title: 000256400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162870
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: -742.398882018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6150 -0.2945 -0.5022 0.8468

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9108 -88.9820 -85.9730 0.7870 0.4165 6.1862

JOB |

Energies

Energy Value Units
SCF Done: -742.398859866 Eh
Zero-point correction 0.195309 Eh
Thermal correction to Energy 0.209604 Eh
Thermal correction to Enthalpy 0.210548 Eh
Thermal correction to Gibbs Free Energy 0.152096 Eh
Sum of electronic and zero-point Energies -742.203550 Eh
Sum of electronic and thermal Energies -742.189256 Eh
Sum of electronic and thermal Enthalpies -742.188312 Eh
Sum of electronic and thermal Free Energies -742.246763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5202 0.4772 -0.4679 0.8469

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0545 -86.7034 -87.0997 4.1830 1.2005 -6.1863

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