GENERAL INFO

Title: 000278281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177094
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: -742.384630466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8733 -4.5459 2.0949 5.0810

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3409 -84.0105 -87.2641 14.9906 -10.5912 -0.8695

JOB |

Energies

Energy Value Units
SCF Done: -742.384621547 Eh
Zero-point correction 0.199651 Eh
Thermal correction to Energy 0.213120 Eh
Thermal correction to Enthalpy 0.214065 Eh
Thermal correction to Gibbs Free Energy 0.158648 Eh
Sum of electronic and zero-point Energies -742.184970 Eh
Sum of electronic and thermal Energies -742.171501 Eh
Sum of electronic and thermal Enthalpies -742.170557 Eh
Sum of electronic and thermal Free Energies -742.225973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5376 -4.7379 -1.0021 5.0810

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9609 -78.0792 -88.2428 -15.4597 -6.2398 0.0484

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