GENERAL INFO

Title: 000221158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7N5
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: -505.933552488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2543 -2.6380 0.0003 3.4700

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3536 -62.2744 -66.1789 9.7656 -0.0021 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -505.933563500 Eh
Zero-point correction 0.136751 Eh
Thermal correction to Energy 0.144978 Eh
Thermal correction to Enthalpy 0.145922 Eh
Thermal correction to Gibbs Free Energy 0.103367 Eh
Sum of electronic and zero-point Energies -505.796813 Eh
Sum of electronic and thermal Energies -505.788586 Eh
Sum of electronic and thermal Enthalpies -505.787641 Eh
Sum of electronic and thermal Free Energies -505.830196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3354 -2.5665 0.0003 3.4700

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1850 -63.1167 -66.1792 9.2454 -0.0019 -0.0013

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