GENERAL INFO

Title: 000186729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112284
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: -759.617659946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5988 0.3300 0.9101 7.6602

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6117 -86.8076 -84.7856 11.7391 0.6969 1.3045

JOB |

Energies

Energy Value Units
SCF Done: -759.617655309 Eh
Zero-point correction 0.208492 Eh
Thermal correction to Energy 0.223728 Eh
Thermal correction to Enthalpy 0.224672 Eh
Thermal correction to Gibbs Free Energy 0.164511 Eh
Sum of electronic and zero-point Energies -759.409163 Eh
Sum of electronic and thermal Energies -759.393928 Eh
Sum of electronic and thermal Enthalpies -759.392983 Eh
Sum of electronic and thermal Free Energies -759.453144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6013 0.4096 0.8554 7.6602

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1532 -86.5913 -84.8309 11.2233 0.6312 1.1817

Report data Creative Commons License
This HTML file Creative Commons License