GENERAL INFO

Title: 000021505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 N 4 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: -790.375478819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1147 -3.8423 -0.0009 8.9784

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8385 -81.9973 -87.0091 29.0797 -0.0193 -0.0039

JOB |

Energies

Energy Value Units
SCF Done: -790.375476113 Eh
Zero-point correction 0.160135 Eh
Thermal correction to Energy 0.174811 Eh
Thermal correction to Enthalpy 0.175755 Eh
Thermal correction to Gibbs Free Energy 0.116698 Eh
Sum of electronic and zero-point Energies -790.215341 Eh
Sum of electronic and thermal Energies -790.200665 Eh
Sum of electronic and thermal Enthalpies -790.199721 Eh
Sum of electronic and thermal Free Energies -790.258778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1752 3.7117 0.0009 8.9784

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8214 -83.3102 -87.0091 -28.6629 -0.0005 0.0054

Report data Creative Commons License
This HTML file Creative Commons License