GENERAL INFO

Title: 000276689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9NO3
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: -513.774198197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7599 4.2337 -0.5151 4.3321

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0980 -65.0474 -53.7480 -9.0051 6.6944 -0.9309

JOB |

Energies

Energy Value Units
SCF Done: -513.774207148 Eh
Zero-point correction 0.146492 Eh
Thermal correction to Energy 0.157056 Eh
Thermal correction to Enthalpy 0.158000 Eh
Thermal correction to Gibbs Free Energy 0.109939 Eh
Sum of electronic and zero-point Energies -513.627715 Eh
Sum of electronic and thermal Energies -513.617151 Eh
Sum of electronic and thermal Enthalpies -513.616207 Eh
Sum of electronic and thermal Free Energies -513.664268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7299 -4.2422 0.4871 4.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7035 -65.5345 -54.2166 9.5031 -7.2299 -0.7178

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