GENERAL INFO

Title: 000265273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166749
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: -742.419339253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7268 0.3776 1.1034 2.9657

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6926 -78.4325 -89.4261 10.6773 11.0603 -2.2561

JOB |

Energies

Energy Value Units
SCF Done: -742.419313432 Eh
Zero-point correction 0.197960 Eh
Thermal correction to Energy 0.212487 Eh
Thermal correction to Enthalpy 0.213431 Eh
Thermal correction to Gibbs Free Energy 0.154289 Eh
Sum of electronic and zero-point Energies -742.221354 Eh
Sum of electronic and thermal Energies -742.206826 Eh
Sum of electronic and thermal Enthalpies -742.205882 Eh
Sum of electronic and thermal Free Energies -742.265024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7820 -0.5292 0.8825 2.9662

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0751 -78.6615 -90.1034 11.4573 -9.5619 3.9263

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