GENERAL INFO

Title: 000270023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173973
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: -742.406374892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6164 -1.9415 1.8665 3.1410

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0662 -78.6099 -91.7513 4.8233 4.8605 -2.7711

JOB |

Energies

Energy Value Units
SCF Done: -742.406322383 Eh
Zero-point correction 0.193520 Eh
Thermal correction to Energy 0.209408 Eh
Thermal correction to Enthalpy 0.210352 Eh
Thermal correction to Gibbs Free Energy 0.147615 Eh
Sum of electronic and zero-point Energies -742.212803 Eh
Sum of electronic and thermal Energies -742.196915 Eh
Sum of electronic and thermal Enthalpies -742.195971 Eh
Sum of electronic and thermal Free Energies -742.258707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4659 -2.3811 -1.4306 3.1408

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1594 -77.3732 -91.8594 -3.8828 6.0874 -0.2748

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