GENERAL INFO

Title: 000129212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 5 O 1
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: -659.586021661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8836 6.7911 -0.0001 7.0474

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0920 -74.9443 -83.2767 -13.4275 -0.0022 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -659.586077172 Eh
Zero-point correction 0.194804 Eh
Thermal correction to Energy 0.207559 Eh
Thermal correction to Enthalpy 0.208503 Eh
Thermal correction to Gibbs Free Energy 0.155672 Eh
Sum of electronic and zero-point Energies -659.391273 Eh
Sum of electronic and thermal Energies -659.378518 Eh
Sum of electronic and thermal Enthalpies -659.377574 Eh
Sum of electronic and thermal Free Energies -659.430405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6639 6.5240 0.0001 7.0469

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8770 -79.3408 -83.2788 14.4617 -0.0020 0.0027

Report data Creative Commons License
This HTML file Creative Commons License