GENERAL INFO

Title: 000284054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177796
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: -742.407405585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3106 1.0298 1.0857 1.5283

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7861 -77.4252 -89.2831 -3.4323 -1.1242 2.8301

JOB |

Energies

Energy Value Units
SCF Done: -742.407414371 Eh
Zero-point correction 0.198373 Eh
Thermal correction to Energy 0.212600 Eh
Thermal correction to Enthalpy 0.213544 Eh
Thermal correction to Gibbs Free Energy 0.156167 Eh
Sum of electronic and zero-point Energies -742.209042 Eh
Sum of electronic and thermal Energies -742.194814 Eh
Sum of electronic and thermal Enthalpies -742.193870 Eh
Sum of electronic and thermal Free Energies -742.251247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5886 0.7500 1.1946 1.5284

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6658 -80.1084 -88.6452 -3.7538 -2.1775 3.7532

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