GENERAL INFO

Title: 000276733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174521
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: -742.316524764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5189 3.3629 1.4717 3.9726

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1999 -85.4100 -92.7758 -6.1411 7.1022 0.1362

JOB |

Energies

Energy Value Units
SCF Done: -742.316525519 Eh
Zero-point correction 0.194991 Eh
Thermal correction to Energy 0.210246 Eh
Thermal correction to Enthalpy 0.211190 Eh
Thermal correction to Gibbs Free Energy 0.152138 Eh
Sum of electronic and zero-point Energies -742.121535 Eh
Sum of electronic and thermal Energies -742.106279 Eh
Sum of electronic and thermal Enthalpies -742.105335 Eh
Sum of electronic and thermal Free Energies -742.164387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8270 3.0250 -1.8152 3.9728

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0409 -86.8287 -92.5295 6.1274 6.6370 -1.1345

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