GENERAL INFO

Title: 000018323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15614
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: -909.919796158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9772 -0.8637 0.0930 3.1013

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1760 -98.5516 -99.0837 13.6584 2.3689 6.2402

JOB |

Energies

Energy Value Units
SCF Done: -909.919800686 Eh
Zero-point correction 0.219094 Eh
Thermal correction to Energy 0.234618 Eh
Thermal correction to Enthalpy 0.235562 Eh
Thermal correction to Gibbs Free Energy 0.176636 Eh
Sum of electronic and zero-point Energies -909.700707 Eh
Sum of electronic and thermal Energies -909.685182 Eh
Sum of electronic and thermal Enthalpies -909.684238 Eh
Sum of electronic and thermal Free Energies -909.743164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7340 1.4051 0.4072 3.1008

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9501 -97.7539 -95.4621 -7.3217 -1.2982 7.1601

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