GENERAL INFO

Title: 000270941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO6
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: -892.585755102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3614 2.6564 -0.1449 5.9851

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8310 -101.5467 -101.2041 -10.7054 3.0583 -1.0573

JOB |

Energies

Energy Value Units
SCF Done: -892.585721340 Eh
Zero-point correction 0.203950 Eh
Thermal correction to Energy 0.220883 Eh
Thermal correction to Enthalpy 0.221827 Eh
Thermal correction to Gibbs Free Energy 0.157610 Eh
Sum of electronic and zero-point Energies -892.381771 Eh
Sum of electronic and thermal Energies -892.364838 Eh
Sum of electronic and thermal Enthalpies -892.363894 Eh
Sum of electronic and thermal Free Energies -892.428111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5883 -2.1337 -0.2019 5.9852

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9468 -99.6614 -101.3959 -13.4270 -2.6484 0.8541

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