GENERAL INFO

Title: 000187971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 2 O 4
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: -759.608347188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9053 4.7135 -0.1238 10.0766

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7785 -79.9850 -86.2247 11.9874 -6.7434 -0.6629

JOB |

Energies

Energy Value Units
SCF Done: -759.608358964 Eh
Zero-point correction 0.207824 Eh
Thermal correction to Energy 0.223413 Eh
Thermal correction to Enthalpy 0.224357 Eh
Thermal correction to Gibbs Free Energy 0.163283 Eh
Sum of electronic and zero-point Energies -759.400535 Eh
Sum of electronic and thermal Energies -759.384946 Eh
Sum of electronic and thermal Enthalpies -759.384002 Eh
Sum of electronic and thermal Free Energies -759.445076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8026 4.8833 -0.4552 10.0767

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5840 -81.2931 -86.3384 12.9850 -7.9792 -0.4479

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