GENERAL INFO

Title: 000016886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -830.937031907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6894 -0.9741 -1.5356 2.4821

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6790 -106.5442 -98.4167 18.5085 15.3206 -5.1390

JOB |

Energies

Energy Value Units
SCF Done: -830.936997787 Eh
Zero-point correction 0.214582 Eh
Thermal correction to Energy 0.229847 Eh
Thermal correction to Enthalpy 0.230792 Eh
Thermal correction to Gibbs Free Energy 0.170345 Eh
Sum of electronic and zero-point Energies -830.722416 Eh
Sum of electronic and thermal Energies -830.707150 Eh
Sum of electronic and thermal Enthalpies -830.706206 Eh
Sum of electronic and thermal Free Energies -830.766652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6920 1.3857 1.1734 2.4819

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6767 -107.7842 -96.6809 -23.3501 -8.1737 -1.9734

Report data Creative Commons License
This HTML file Creative Commons License