GENERAL INFO

Title: 000275699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9NO5
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: -664.052451095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7542 -0.2774 2.0184 4.2714

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6064 -79.4581 -68.2795 1.9907 -1.0434 2.8975

JOB |

Energies

Energy Value Units
SCF Done: -664.052423085 Eh
Zero-point correction 0.154138 Eh
Thermal correction to Energy 0.166386 Eh
Thermal correction to Enthalpy 0.167330 Eh
Thermal correction to Gibbs Free Energy 0.112011 Eh
Sum of electronic and zero-point Energies -663.898285 Eh
Sum of electronic and thermal Energies -663.886037 Eh
Sum of electronic and thermal Enthalpies -663.885093 Eh
Sum of electronic and thermal Free Energies -663.940412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7485 -0.7319 1.9122 4.2713

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6138 -80.1796 -67.0743 2.1604 -0.0973 0.2611

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