GENERAL INFO

Title: 000271116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172296
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: -817.432045193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0569 -2.9963 -0.0022 6.7575

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6399 -78.7937 -96.2471 16.9436 0.0119 0.0082

JOB |

Energies

Energy Value Units
SCF Done: -817.432048315 Eh
Zero-point correction 0.202877 Eh
Thermal correction to Energy 0.216782 Eh
Thermal correction to Enthalpy 0.217727 Eh
Thermal correction to Gibbs Free Energy 0.161595 Eh
Sum of electronic and zero-point Energies -817.229171 Eh
Sum of electronic and thermal Energies -817.215266 Eh
Sum of electronic and thermal Enthalpies -817.214322 Eh
Sum of electronic and thermal Free Energies -817.270453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0381 3.0339 0.0000 6.7574

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6580 -78.9209 -96.2471 -17.3031 0.0005 -0.0017

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