GENERAL INFO

Title: 000103282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 1 N 6
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -518.558336150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2504 4.6318 -0.0003 9.4617

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1334 -55.6440 -56.8525 -4.3396 -0.0006 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -518.558334204 Eh
Zero-point correction 0.063870 Eh
Thermal correction to Energy 0.072880 Eh
Thermal correction to Enthalpy 0.073824 Eh
Thermal correction to Gibbs Free Energy 0.029025 Eh
Sum of electronic and zero-point Energies -518.494464 Eh
Sum of electronic and thermal Energies -518.485454 Eh
Sum of electronic and thermal Enthalpies -518.484510 Eh
Sum of electronic and thermal Free Energies -518.529309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0405 -4.4096 0.0004 9.1703

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9453 -55.9621 -56.8525 3.7007 0.0005 0.0005

Report data Creative Commons License
This HTML file Creative Commons License