GENERAL INFO

Title: 000227607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8N2O9
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: -1361.08940831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 -3.6015 -0.7172 3.6722

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.4759 -164.8970 -146.3349 0.0600 -0.1871 -6.4627

JOB |

Energies

Energy Value Units
SCF Done: -1361.08942360 Eh
Zero-point correction 0.213720 Eh
Thermal correction to Energy 0.236691 Eh
Thermal correction to Enthalpy 0.237636 Eh
Thermal correction to Gibbs Free Energy 0.156536 Eh
Sum of electronic and zero-point Energies -1360.875704 Eh
Sum of electronic and thermal Energies -1360.852732 Eh
Sum of electronic and thermal Enthalpies -1360.851788 Eh
Sum of electronic and thermal Free Energies -1360.932888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -3.5612 -0.8972 3.6725

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.4752 -166.5198 -144.9740 0.0015 -0.0059 -3.5724

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