GENERAL INFO

Title: 000240747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148427
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: -742.386838488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4801 0.8240 -0.3322 5.5516

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7887 -75.5157 -86.4744 -10.3769 3.2858 2.2710

JOB |

Energies

Energy Value Units
SCF Done: -742.386827419 Eh
Zero-point correction 0.198231 Eh
Thermal correction to Energy 0.212556 Eh
Thermal correction to Enthalpy 0.213500 Eh
Thermal correction to Gibbs Free Energy 0.157591 Eh
Sum of electronic and zero-point Energies -742.188597 Eh
Sum of electronic and thermal Energies -742.174272 Eh
Sum of electronic and thermal Enthalpies -742.173327 Eh
Sum of electronic and thermal Free Energies -742.229236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4623 -0.9691 0.2124 5.5517

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8063 -76.4105 -85.9713 11.0513 -2.1488 3.0799

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