GENERAL INFO

Title: 000261131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO6
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: -854.607529940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3622 0.9260 -0.9174 1.8854

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6035 -98.7105 -96.7773 3.8268 -2.4255 -0.9174

JOB |

Energies

Energy Value Units
SCF Done: -854.607560223 Eh
Zero-point correction 0.200603 Eh
Thermal correction to Energy 0.215897 Eh
Thermal correction to Enthalpy 0.216841 Eh
Thermal correction to Gibbs Free Energy 0.157400 Eh
Sum of electronic and zero-point Energies -854.406957 Eh
Sum of electronic and thermal Energies -854.391663 Eh
Sum of electronic and thermal Enthalpies -854.390719 Eh
Sum of electronic and thermal Free Energies -854.450160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3815 1.1771 -0.5120 1.8858

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9538 -97.9277 -97.6402 4.9371 -0.5399 -1.6287

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