GENERAL INFO

Title: 000266828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11N3O5
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: -1078.96879788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0642 0.5898 2.8461 3.0952

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2667 -119.2633 -132.8712 -14.2009 13.9282 -1.9037

JOB |

Energies

Energy Value Units
SCF Done: -1078.96872413 Eh
Zero-point correction 0.232142 Eh
Thermal correction to Energy 0.250800 Eh
Thermal correction to Enthalpy 0.251744 Eh
Thermal correction to Gibbs Free Energy 0.183146 Eh
Sum of electronic and zero-point Energies -1078.736582 Eh
Sum of electronic and thermal Energies -1078.717924 Eh
Sum of electronic and thermal Enthalpies -1078.716980 Eh
Sum of electronic and thermal Free Energies -1078.785578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0084 1.8965 -2.2291 3.0956

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0171 -125.3853 -125.9452 18.9030 1.7839 7.8327

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