GENERAL INFO

Title: 000001177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1094
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: -909.924670969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6886 -0.3419 -1.2835 4.8731

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6726 -100.3559 -101.6985 9.7602 0.3001 5.4989

JOB |

Energies

Energy Value Units
SCF Done: -909.924655166 Eh
Zero-point correction 0.218647 Eh
Thermal correction to Energy 0.234495 Eh
Thermal correction to Enthalpy 0.235439 Eh
Thermal correction to Gibbs Free Energy 0.175019 Eh
Sum of electronic and zero-point Energies -909.706008 Eh
Sum of electronic and thermal Energies -909.690160 Eh
Sum of electronic and thermal Enthalpies -909.689216 Eh
Sum of electronic and thermal Free Energies -909.749637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7323 -0.2700 -1.1321 4.8733

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2156 -100.7134 -101.4560 10.1141 0.6006 5.2454

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