GENERAL INFO

Title: 000243509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14N4O6
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: -982.325789738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3148 0.5660 6.6144 6.6461

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6151 -105.6388 -115.7226 1.4442 0.1532 8.2800

JOB |

Energies

Energy Value Units
SCF Done: -982.325847412 Eh
Zero-point correction 0.240836 Eh
Thermal correction to Energy 0.258823 Eh
Thermal correction to Enthalpy 0.259768 Eh
Thermal correction to Gibbs Free Energy 0.194503 Eh
Sum of electronic and zero-point Energies -982.085011 Eh
Sum of electronic and thermal Energies -982.067024 Eh
Sum of electronic and thermal Enthalpies -982.066080 Eh
Sum of electronic and thermal Free Energies -982.131345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6582 0.1943 -6.4330 6.6461

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3522 -108.3356 -113.9069 -0.8277 -0.0605 10.3433

Report data Creative Commons License
This HTML file Creative Commons License