GENERAL INFO

Title: 000224406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO5
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: -893.650566309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2583 -7.9751 -1.1023 8.1487

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4288 -99.1840 -104.6441 3.3809 -4.6232 -5.9412

JOB |

Energies

Energy Value Units
SCF Done: -893.650525120 Eh
Zero-point correction 0.213471 Eh
Thermal correction to Energy 0.230049 Eh
Thermal correction to Enthalpy 0.230993 Eh
Thermal correction to Gibbs Free Energy 0.168933 Eh
Sum of electronic and zero-point Energies -893.437054 Eh
Sum of electronic and thermal Energies -893.420476 Eh
Sum of electronic and thermal Enthalpies -893.419532 Eh
Sum of electronic and thermal Free Energies -893.481592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6725 7.7072 2.0481 8.1482

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6622 -97.7179 -105.5888 -3.2155 4.9168 -4.8026

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