GENERAL INFO

Title: 000125406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 2 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: -909.880100944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7545 0.6695 -0.0177 1.0089

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4662 -109.1391 -97.3658 3.4169 -1.3914 -3.6428

JOB |

Energies

Energy Value Units
SCF Done: -909.880099731 Eh
Zero-point correction 0.215143 Eh
Thermal correction to Energy 0.232489 Eh
Thermal correction to Enthalpy 0.233434 Eh
Thermal correction to Gibbs Free Energy 0.169309 Eh
Sum of electronic and zero-point Energies -909.664957 Eh
Sum of electronic and thermal Energies -909.647610 Eh
Sum of electronic and thermal Enthalpies -909.646666 Eh
Sum of electronic and thermal Free Energies -909.710791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7792 0.6218 -0.1548 1.0088

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0046 -108.8696 -96.9956 5.8642 2.0300 -2.5022

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