GENERAL INFO

Title: 000221101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130282
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: -505.943032272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2385 3.5273 -0.0006 4.1777

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9985 -63.5297 -66.2493 -1.4442 -0.0011 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -505.943034228 Eh
Zero-point correction 0.136812 Eh
Thermal correction to Energy 0.145881 Eh
Thermal correction to Enthalpy 0.146826 Eh
Thermal correction to Gibbs Free Energy 0.102616 Eh
Sum of electronic and zero-point Energies -505.806222 Eh
Sum of electronic and thermal Energies -505.797153 Eh
Sum of electronic and thermal Enthalpies -505.796209 Eh
Sum of electronic and thermal Free Energies -505.840418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1880 -3.5588 0.0010 4.1776

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1035 -63.8815 -66.2494 1.4211 -0.0018 0.0014

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