GENERAL INFO

Title: 000223447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11N5
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: -508.276409840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2013 2.1055 -0.0938 3.0475

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3333 -68.6354 -65.5508 -9.2491 1.1606 0.4311

JOB |

Energies

Energy Value Units
SCF Done: -508.276322397 Eh
Zero-point correction 0.181793 Eh
Thermal correction to Energy 0.191282 Eh
Thermal correction to Enthalpy 0.192226 Eh
Thermal correction to Gibbs Free Energy 0.146134 Eh
Sum of electronic and zero-point Energies -508.094529 Eh
Sum of electronic and thermal Energies -508.085040 Eh
Sum of electronic and thermal Enthalpies -508.084096 Eh
Sum of electronic and thermal Free Energies -508.130189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1609 2.1281 0.3015 3.0478

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4797 -68.9179 -65.3969 -9.3088 0.8876 -0.7479

Report data Creative Commons License
This HTML file Creative Commons License