GENERAL INFO

Title: 000164897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104071
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: -505.942466457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9030 -3.3632 0.0002 3.8643

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7488 -69.2300 -66.1401 -9.0719 -0.0043 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -505.942476382 Eh
Zero-point correction 0.136298 Eh
Thermal correction to Energy 0.145318 Eh
Thermal correction to Enthalpy 0.146262 Eh
Thermal correction to Gibbs Free Energy 0.101772 Eh
Sum of electronic and zero-point Energies -505.806179 Eh
Sum of electronic and thermal Energies -505.797158 Eh
Sum of electronic and thermal Enthalpies -505.796214 Eh
Sum of electronic and thermal Free Energies -505.840705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0507 3.2752 0.0002 3.8642

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6651 -69.8993 -66.1400 -7.8889 0.0046 0.0011

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