GENERAL INFO

Title: 000150874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 4 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: -1394.55682127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6169 -1.5580 2.7004 4.7751

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9621 -164.0178 -142.0918 -5.5859 -3.8557 -5.9162

JOB |

Energies

Energy Value Units
SCF Done: -1394.55676509 Eh
Zero-point correction 0.229342 Eh
Thermal correction to Energy 0.252651 Eh
Thermal correction to Enthalpy 0.253595 Eh
Thermal correction to Gibbs Free Energy 0.173044 Eh
Sum of electronic and zero-point Energies -1394.327423 Eh
Sum of electronic and thermal Energies -1394.304114 Eh
Sum of electronic and thermal Enthalpies -1394.303170 Eh
Sum of electronic and thermal Free Energies -1394.383721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7358 0.5565 2.9219 4.7753

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1501 -164.5035 -141.0761 -6.3172 0.4976 -4.0353

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