GENERAL INFO

Title: 000222912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132269
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: -742.433381360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9915 -0.9782 -4.0011 4.2366

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6854 -86.1623 -85.5047 5.4166 1.4532 2.3315

JOB |

Energies

Energy Value Units
SCF Done: -742.433357121 Eh
Zero-point correction 0.198534 Eh
Thermal correction to Energy 0.212719 Eh
Thermal correction to Enthalpy 0.213663 Eh
Thermal correction to Gibbs Free Energy 0.154622 Eh
Sum of electronic and zero-point Energies -742.234823 Eh
Sum of electronic and thermal Energies -742.220638 Eh
Sum of electronic and thermal Enthalpies -742.219694 Eh
Sum of electronic and thermal Free Energies -742.278735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3851 -4.2182 0.0938 4.2368

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4598 -84.1327 -88.2417 5.7391 -0.9448 -1.4629

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