GENERAL INFO

Title: 000296192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO7
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: -929.760257928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7000 0.4917 -0.9264 1.2609

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0102 -102.3976 -101.7353 3.5194 -2.8467 -1.8210

JOB |

Energies

Energy Value Units
SCF Done: -929.760266272 Eh
Zero-point correction 0.205532 Eh
Thermal correction to Energy 0.221550 Eh
Thermal correction to Enthalpy 0.222494 Eh
Thermal correction to Gibbs Free Energy 0.161493 Eh
Sum of electronic and zero-point Energies -929.554734 Eh
Sum of electronic and thermal Energies -929.538716 Eh
Sum of electronic and thermal Enthalpies -929.537772 Eh
Sum of electronic and thermal Free Energies -929.598773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7117 0.7640 -0.7075 1.2612

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5066 -101.4358 -102.8208 5.3017 -1.0060 -1.7698

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