GENERAL INFO

Title: 000022252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -508.375377607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6893 0.0022 0.6216 1.8000

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9986 -52.7102 -68.0234 -0.0050 1.6592 0.0076

JOB |

Energies

Energy Value Units
SCF Done: -508.375378335 Eh
Zero-point correction 0.180611 Eh
Thermal correction to Energy 0.191744 Eh
Thermal correction to Enthalpy 0.192688 Eh
Thermal correction to Gibbs Free Energy 0.143316 Eh
Sum of electronic and zero-point Energies -508.194767 Eh
Sum of electronic and thermal Energies -508.183635 Eh
Sum of electronic and thermal Enthalpies -508.182690 Eh
Sum of electronic and thermal Free Energies -508.232062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6918 0.0008 -0.6147 1.8000

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7196 -52.7102 -68.0549 0.0018 1.6373 0.0003

Report data Creative Commons License
This HTML file Creative Commons License