GENERAL INFO

Title: 000025062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 6 O 4
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: -937.837975964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5523 -2.7681 -0.0025 6.2040

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1862 -89.0722 -103.3145 -17.7318 -0.0026 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -937.837974023 Eh
Zero-point correction 0.178803 Eh
Thermal correction to Energy 0.194902 Eh
Thermal correction to Enthalpy 0.195846 Eh
Thermal correction to Gibbs Free Energy 0.133494 Eh
Sum of electronic and zero-point Energies -937.659171 Eh
Sum of electronic and thermal Energies -937.643073 Eh
Sum of electronic and thermal Enthalpies -937.642128 Eh
Sum of electronic and thermal Free Energies -937.704480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4977 -2.8750 -0.0025 6.2040

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2566 -89.4273 -103.3146 -18.1742 -0.0036 0.0008

Report data Creative Commons License
This HTML file Creative Commons License