GENERAL INFO

Title: 000027313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 N 4 O 7
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: -978.787927291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1034 -2.6228 0.1926 6.6458

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5060 -108.3148 -105.2827 10.7137 0.3273 0.2656

JOB |

Energies

Energy Value Units
SCF Done: -978.787931120 Eh
Zero-point correction 0.185084 Eh
Thermal correction to Energy 0.203835 Eh
Thermal correction to Enthalpy 0.204779 Eh
Thermal correction to Gibbs Free Energy 0.134440 Eh
Sum of electronic and zero-point Energies -978.602848 Eh
Sum of electronic and thermal Energies -978.584096 Eh
Sum of electronic and thermal Enthalpies -978.583152 Eh
Sum of electronic and thermal Free Energies -978.653491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1713 -2.4539 -0.2475 6.6459

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5423 -108.9289 -105.2991 -10.0962 0.4758 0.0054

Report data Creative Commons License
This HTML file Creative Commons License