GENERAL INFO

Title: 000096572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 4 O 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -939.360963605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0518 2.5108 -0.6706 2.8036

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3577 -120.1469 -95.7000 1.7894 2.4533 -2.4208

JOB |

Energies

Energy Value Units
SCF Done: -939.360979342 Eh
Zero-point correction 0.146765 Eh
Thermal correction to Energy 0.161462 Eh
Thermal correction to Enthalpy 0.162406 Eh
Thermal correction to Gibbs Free Energy 0.104228 Eh
Sum of electronic and zero-point Energies -939.214214 Eh
Sum of electronic and thermal Energies -939.199518 Eh
Sum of electronic and thermal Enthalpies -939.198574 Eh
Sum of electronic and thermal Free Energies -939.256751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9566 2.5472 -0.6754 2.8035

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6200 -120.1564 -95.5208 2.3052 2.2693 -2.1567

Report data Creative Commons License
This HTML file Creative Commons License