GENERAL INFO

Title: 000006029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3914
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: -909.927096542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5280 -2.1447 -2.7399 4.3008

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3386 -95.0222 -99.1614 14.0101 11.6478 6.8220

JOB |

Energies

Energy Value Units
SCF Done: -909.927065916 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 0.176278 Eh
Sum of electronic and zero-point Energies -909.707952 Eh
Sum of electronic and thermal Energies -909.692520 Eh
Sum of electronic and thermal Enthalpies -909.691575 Eh
Sum of electronic and thermal Free Energies -909.750788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2088 2.2957 2.8895 4.3010

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0022 -93.4210 -98.1547 -10.3459 -9.7344 8.1445

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