GENERAL INFO

Title: 000017893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 7 O 2
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: -958.327543162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5211 -0.8955 -1.6020 4.8794

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9266 -116.6013 -102.6542 4.7557 9.4347 8.5854

JOB |

Energies

Energy Value Units
SCF Done: -958.327555756 Eh
Zero-point correction 0.228211 Eh
Thermal correction to Energy 0.245509 Eh
Thermal correction to Enthalpy 0.246453 Eh
Thermal correction to Gibbs Free Energy 0.181463 Eh
Sum of electronic and zero-point Energies -958.099345 Eh
Sum of electronic and thermal Energies -958.082047 Eh
Sum of electronic and thermal Enthalpies -958.081103 Eh
Sum of electronic and thermal Free Energies -958.146093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5617 1.7310 -0.0355 4.8792

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3683 -97.8703 -120.6780 -10.1751 0.2176 0.1432

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