GENERAL INFO

Title: 000271891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9N7O2
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: -957.104112920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2611 4.6324 -0.0004 5.6652

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1538 -103.5913 -118.2440 -5.4987 -0.0012 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -957.104112951 Eh
Zero-point correction 0.206491 Eh
Thermal correction to Energy 0.222627 Eh
Thermal correction to Enthalpy 0.223571 Eh
Thermal correction to Gibbs Free Energy 0.162276 Eh
Sum of electronic and zero-point Energies -956.897622 Eh
Sum of electronic and thermal Energies -956.881486 Eh
Sum of electronic and thermal Enthalpies -956.880542 Eh
Sum of electronic and thermal Free Energies -956.941837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2548 4.6368 0.0004 5.6652

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0442 -103.9006 -118.2440 5.5178 -0.0014 -0.0015

Report data Creative Commons License
This HTML file Creative Commons License