GENERAL INFO

Title: 000236071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136710
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: -742.286079561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1720 -4.9409 -0.0089 5.8715

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7016 -100.4956 -86.3424 5.6436 -0.0044 -0.0256

JOB |

Energies

Energy Value Units
SCF Done: -742.286068720 Eh
Zero-point correction 0.197093 Eh
Thermal correction to Energy 0.211024 Eh
Thermal correction to Enthalpy 0.211969 Eh
Thermal correction to Gibbs Free Energy 0.153559 Eh
Sum of electronic and zero-point Energies -742.088976 Eh
Sum of electronic and thermal Energies -742.075044 Eh
Sum of electronic and thermal Enthalpies -742.074100 Eh
Sum of electronic and thermal Free Energies -742.132510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7960 -5.1629 0.0001 5.8714

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6753 -101.5655 -86.3417 3.7787 -0.0013 -0.0003

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