GENERAL INFO

Title: 000078821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 5
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: -505.924716561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6932 3.7359 0.0007 10.3882

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2601 -66.1533 -66.0852 -1.3422 -0.0001 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -505.924718578 Eh
Zero-point correction 0.136208 Eh
Thermal correction to Energy 0.145163 Eh
Thermal correction to Enthalpy 0.146108 Eh
Thermal correction to Gibbs Free Energy 0.102490 Eh
Sum of electronic and zero-point Energies -505.788511 Eh
Sum of electronic and thermal Energies -505.779555 Eh
Sum of electronic and thermal Enthalpies -505.778611 Eh
Sum of electronic and thermal Free Energies -505.822228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7354 3.6243 0.0007 10.3882

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8285 -66.4751 -66.0851 -2.4494 0.0006 0.0016

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