GENERAL INFO

Title: 000151772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99214
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: -909.927096478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5273 -2.1449 -2.7393 4.3002

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3446 -95.0173 -99.1654 14.0162 11.6433 6.8193

JOB |

Energies

Energy Value Units
SCF Done: -909.927065701 Eh
Zero-point correction 0.219114 Eh
Thermal correction to Energy 0.234546 Eh
Thermal correction to Enthalpy 0.235491 Eh
Thermal correction to Gibbs Free Energy 0.176279 Eh
Sum of electronic and zero-point Energies -909.707952 Eh
Sum of electronic and thermal Energies -909.692519 Eh
Sum of electronic and thermal Enthalpies -909.691575 Eh
Sum of electronic and thermal Free Energies -909.750787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2080 2.2955 2.8894 4.3004

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0109 -93.4160 -98.1550 -10.3448 -9.7324 8.1442

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