GENERAL INFO

Title: 000292915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190988
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: -742.296010221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7612 -3.1741 1.4090 5.1192

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0263 -88.5579 -81.8995 11.5024 6.2745 1.2385

JOB |

Energies

Energy Value Units
SCF Done: -742.296085330 Eh
Zero-point correction 0.197626 Eh
Thermal correction to Energy 0.211168 Eh
Thermal correction to Enthalpy 0.212112 Eh
Thermal correction to Gibbs Free Energy 0.155281 Eh
Sum of electronic and zero-point Energies -742.098459 Eh
Sum of electronic and thermal Energies -742.084917 Eh
Sum of electronic and thermal Enthalpies -742.083973 Eh
Sum of electronic and thermal Free Energies -742.140804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8370 2.9517 -1.6626 5.1186

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4266 -86.7010 -81.0004 -10.6568 -4.6353 2.1222

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