GENERAL INFO

Title: 000296948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO5
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: -779.456410645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6717 1.7715 -1.9808 2.7410

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1022 -88.4253 -86.2949 -3.4589 -0.4244 -2.0321

JOB |

Energies

Energy Value Units
SCF Done: -779.456359350 Eh
Zero-point correction 0.196600 Eh
Thermal correction to Energy 0.210369 Eh
Thermal correction to Enthalpy 0.211313 Eh
Thermal correction to Gibbs Free Energy 0.154583 Eh
Sum of electronic and zero-point Energies -779.259759 Eh
Sum of electronic and thermal Energies -779.245991 Eh
Sum of electronic and thermal Enthalpies -779.245047 Eh
Sum of electronic and thermal Free Energies -779.301776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9195 1.7620 1.8874 2.7408

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5725 -88.9626 -86.3487 2.3818 -0.6937 2.0015

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