GENERAL INFO

Title: 000224479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13NO6
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: -855.843282821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9297 -0.7120 1.7149 2.0766

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3042 -87.4347 -101.7418 6.7145 0.5360 10.0240

JOB |

Energies

Energy Value Units
SCF Done: -855.843278441 Eh
Zero-point correction 0.220798 Eh
Thermal correction to Energy 0.238420 Eh
Thermal correction to Enthalpy 0.239365 Eh
Thermal correction to Gibbs Free Energy 0.170947 Eh
Sum of electronic and zero-point Energies -855.622481 Eh
Sum of electronic and thermal Energies -855.604858 Eh
Sum of electronic and thermal Enthalpies -855.603914 Eh
Sum of electronic and thermal Free Energies -855.672332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9559 -0.4862 -1.7783 2.0767

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2141 -86.8213 -103.5003 -6.2074 0.3432 -8.6503

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