GENERAL INFO

Title: 000217200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7N5O4
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: -996.668166460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7305 2.3526 0.0003 8.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7004 -126.7769 -111.8587 -16.6117 -0.0073 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -996.668167484 Eh
Zero-point correction 0.178416 Eh
Thermal correction to Energy 0.194629 Eh
Thermal correction to Enthalpy 0.195574 Eh
Thermal correction to Gibbs Free Energy 0.133052 Eh
Sum of electronic and zero-point Energies -996.489752 Eh
Sum of electronic and thermal Energies -996.473538 Eh
Sum of electronic and thermal Enthalpies -996.472594 Eh
Sum of electronic and thermal Free Energies -996.535116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7380 -2.3279 0.0003 8.0806

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2967 -126.8065 -111.8587 -16.7957 0.0068 -0.0027

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