GENERAL INFO

Title: 000170274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102499
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: -909.912615710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3232 0.6109 -0.3461 6.3620

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4302 -103.0317 -101.0259 -1.2552 -2.4049 3.1129

JOB |

Energies

Energy Value Units
SCF Done: -909.912662386 Eh
Zero-point correction 0.218059 Eh
Thermal correction to Energy 0.234258 Eh
Thermal correction to Enthalpy 0.235202 Eh
Thermal correction to Gibbs Free Energy 0.173507 Eh
Sum of electronic and zero-point Energies -909.694603 Eh
Sum of electronic and thermal Energies -909.678405 Eh
Sum of electronic and thermal Enthalpies -909.677461 Eh
Sum of electronic and thermal Free Energies -909.739155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2856 -0.8928 -0.4106 6.3620

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0856 -102.3955 -101.4815 -1.0576 1.8344 -3.2789

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