GENERAL INFO

Title: 000153547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -867.658003909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5871 -1.6517 -2.7202 6.4299

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0580 -95.5220 -99.5393 6.9544 -6.3510 4.0302

JOB |

Energies

Energy Value Units
SCF Done: -867.658020283 Eh
Zero-point correction 0.194277 Eh
Thermal correction to Energy 0.210221 Eh
Thermal correction to Enthalpy 0.211165 Eh
Thermal correction to Gibbs Free Energy 0.149600 Eh
Sum of electronic and zero-point Energies -867.463743 Eh
Sum of electronic and thermal Energies -867.447800 Eh
Sum of electronic and thermal Enthalpies -867.446855 Eh
Sum of electronic and thermal Free Energies -867.508420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6560 -1.2377 2.7974 6.4302

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1953 -96.4838 -98.6267 -7.5776 -5.9075 -4.3263

Report data Creative Commons License
This HTML file Creative Commons License