GENERAL INFO

Title: 000154699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 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: -975.164011359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2410 1.2078 -0.7038 2.6413

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8571 -106.4529 -94.2062 -6.7448 -2.9453 -2.9261

JOB |

Energies

Energy Value Units
SCF Done: -975.163970981 Eh
Zero-point correction 0.118771 Eh
Thermal correction to Energy 0.134545 Eh
Thermal correction to Enthalpy 0.135489 Eh
Thermal correction to Gibbs Free Energy 0.073492 Eh
Sum of electronic and zero-point Energies -975.045200 Eh
Sum of electronic and thermal Energies -975.029426 Eh
Sum of electronic and thermal Enthalpies -975.028482 Eh
Sum of electronic and thermal Free Energies -975.090479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2027 1.4381 -0.2385 2.6413

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0774 -105.2628 -93.8351 -6.4071 0.9026 -1.1159

Report data Creative Commons License
This HTML file Creative Commons License