GENERAL INFO

Title: 000122153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 N 4 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: -942.637949311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6137 -0.1546 0.2587 1.6416

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3041 -121.3070 -107.3862 -1.0872 -0.3014 -7.9062

JOB |

Energies

Energy Value Units
SCF Done: -942.637963364 Eh
Zero-point correction 0.183003 Eh
Thermal correction to Energy 0.199723 Eh
Thermal correction to Enthalpy 0.200667 Eh
Thermal correction to Gibbs Free Energy 0.135570 Eh
Sum of electronic and zero-point Energies -942.454960 Eh
Sum of electronic and thermal Energies -942.438240 Eh
Sum of electronic and thermal Enthalpies -942.437296 Eh
Sum of electronic and thermal Free Energies -942.502394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6174 0.0209 -0.2783 1.6413

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6113 -124.9104 -103.8048 -0.1053 -0.0531 -0.2283

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