GENERAL INFO

Title: 000069726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 4 O 3
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: -676.171972257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3375 -3.0443 0.0001 3.0630

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6806 -71.3854 -74.3985 8.1451 -0.0005 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -676.171970632 Eh
Zero-point correction 0.133802 Eh
Thermal correction to Energy 0.144660 Eh
Thermal correction to Enthalpy 0.145604 Eh
Thermal correction to Gibbs Free Energy 0.097319 Eh
Sum of electronic and zero-point Energies -676.038168 Eh
Sum of electronic and thermal Energies -676.027311 Eh
Sum of electronic and thermal Enthalpies -676.026367 Eh
Sum of electronic and thermal Free Energies -676.074652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2710 -3.0510 0.0001 3.0630

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3405 -71.7078 -74.3984 8.8170 -0.0004 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License