GENERAL INFO

Title: 000096810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 3 O 6
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: -1041.17712803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3393 -3.7075 -2.3105 9.4143

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5284 -123.3696 -118.6338 -7.5398 -2.0543 -4.6798

JOB |

Energies

Energy Value Units
SCF Done: -1041.17713668 Eh
Zero-point correction 0.242428 Eh
Thermal correction to Energy 0.261811 Eh
Thermal correction to Enthalpy 0.262755 Eh
Thermal correction to Gibbs Free Energy 0.192835 Eh
Sum of electronic and zero-point Energies -1040.934709 Eh
Sum of electronic and thermal Energies -1040.915326 Eh
Sum of electronic and thermal Enthalpies -1040.914382 Eh
Sum of electronic and thermal Free Energies -1040.984302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3971 -3.6368 2.2112 9.4142

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3553 -123.4944 -118.6554 7.2050 -1.8129 4.7536

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