GENERAL INFO

Title: 000015047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9001
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: -909.938949506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2167 3.7141 -2.3390 4.3946

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1155 -95.2528 -98.0477 7.2702 -11.6227 -6.9821

JOB |

Energies

Energy Value Units
SCF Done: -909.938958256 Eh
Zero-point correction 0.219601 Eh
Thermal correction to Energy 0.235169 Eh
Thermal correction to Enthalpy 0.236113 Eh
Thermal correction to Gibbs Free Energy 0.175899 Eh
Sum of electronic and zero-point Energies -909.719358 Eh
Sum of electronic and thermal Energies -909.703789 Eh
Sum of electronic and thermal Enthalpies -909.702845 Eh
Sum of electronic and thermal Free Energies -909.763059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1484 3.6445 2.4517 4.3950

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3855 -97.4336 -98.2069 -8.2793 -12.4599 5.5326

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