GENERAL INFO

Title: 000237340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8N4O4
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: -942.540051567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4670 -3.1114 0.1759 3.4444

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5648 -97.1094 -109.8767 -34.6570 3.5566 0.3698

JOB |

Energies

Energy Value Units
SCF Done: -942.540051101 Eh
Zero-point correction 0.184883 Eh
Thermal correction to Energy 0.200732 Eh
Thermal correction to Enthalpy 0.201676 Eh
Thermal correction to Gibbs Free Energy 0.138678 Eh
Sum of electronic and zero-point Energies -942.355168 Eh
Sum of electronic and thermal Energies -942.339319 Eh
Sum of electronic and thermal Enthalpies -942.338375 Eh
Sum of electronic and thermal Free Energies -942.401373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5522 3.0741 -0.0509 3.4441

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4785 -95.3079 -109.7700 -32.6928 0.0119 -0.0083

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