GENERAL INFO

Title: 000148874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 7 N 3 O 10
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: -1452.25141770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8620 2.7478 -0.7608 2.9786

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.3204 -162.6821 -136.9447 8.2512 -1.6415 -2.1533

JOB |

Energies

Energy Value Units
SCF Done: -1452.25139653 Eh
Zero-point correction 0.207446 Eh
Thermal correction to Energy 0.230854 Eh
Thermal correction to Enthalpy 0.231798 Eh
Thermal correction to Gibbs Free Energy 0.151278 Eh
Sum of electronic and zero-point Energies -1452.043950 Eh
Sum of electronic and thermal Energies -1452.020543 Eh
Sum of electronic and thermal Enthalpies -1452.019599 Eh
Sum of electronic and thermal Free Energies -1452.100118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8893 2.7590 0.6851 2.9786

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.0651 -162.8121 -137.3020 -8.3967 -4.2877 2.0824

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