GENERAL INFO

Title: 000291584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO5
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: -817.419535572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6168 2.1913 0.2333 5.1157

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6651 -89.7056 -92.6139 11.8933 10.5221 1.9530

JOB |

Energies

Energy Value Units
SCF Done: -817.419545086 Eh
Zero-point correction 0.201228 Eh
Thermal correction to Energy 0.216284 Eh
Thermal correction to Enthalpy 0.217228 Eh
Thermal correction to Gibbs Free Energy 0.158654 Eh
Sum of electronic and zero-point Energies -817.218317 Eh
Sum of electronic and thermal Energies -817.203261 Eh
Sum of electronic and thermal Enthalpies -817.202317 Eh
Sum of electronic and thermal Free Energies -817.260892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5643 2.2915 0.2944 5.1157

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6147 -90.1953 -93.3163 12.5633 10.5334 1.2317

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